3DMET: B02245

Universal description

 
Entry B02245
Name 2-Heptanone; Heptan-2-one; Methyl n-amyl ketone
Formula C7H14O
Weight 114.104
Canonical SMILES C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)[OH-])/C=C/C=C(\C)/C(=O)[OH-]
InChI 1/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14,21,23H,1-4H3/q-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
CASRN® 110-43-0
COMPOUND C08380
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 326.392
LogP(o/w) 4.226
SlogP 1.94
LogS -7.47306
SMR 9.2462
TPSA (A2) 80.26
Number of rings 0
Number of atoms 46
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 24
Number of bonds 45
   Single bonds 36
   Rotatable single bonds 8
   Double bonds 9
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 347.25
ASA (A2) 691.824
VSA (A2) 408.237
Density 0.945739
Diameter 17
Dipole (debye) 0
Globularity 0.0256423
Potential energy (kcal/mol) -15.3343
   angle bend energy 17.2362
   electrostatic energy -94.3206
   non-bond energy -54.9088
   out-of-plane energy 0.00728677
   solvation energy -218.753
   bond stretch-bend energy -1.5139
   torsion energy 5.43951
   Van del Waals energy 39.4118

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry