henicos-9-en-11-one

C21H40O — CID 3023243

IUPAChenicos-9-en-11-one
SMILESCCCCCCCCC=CC(=O)CCCCCCCCCC
InChIInChI=1S/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3
InChIKeyKIIMLDAHZVVLHQ-UHFFFAOYSA-N
MW308.55 g/mol
LogP7.39
Rot. Bonds17

About henicos-9-en-11-one

henicos-9-en-11-one (PubChem CID 3023243) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is henicos-9-en-11-one.

Molecular Properties

Compound Namehenicos-9-en-11-one
PubChem CID3023243
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Namehenicos-9-en-11-one
SMILESCCCCCCCCC=CC(=O)CCCCCCCCCC
InChIInChI=1S/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3
InChIKeyKIIMLDAHZVVLHQ-UHFFFAOYSA-N
XLogP7.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
(E)-icos-11-en-10-one
CID 101359358
methyl (E)-9-oxooctadec-10-enoate
CID 13173899
nonadeca-2,12-dien-4-one
CID 151605854
(E)-6-oxopentadec-4-enal
CID 10988341
(E)-1-[[(E)-3-oxoundec-4-enyl]disulfanyl]undec-4-en-3-one
CID 127049681
(E)-N-(2-chloroethyl)-8-oxooctadec-9-enamide
CID 53317468
(E)-1-hydroxynonadec-2-en-4-one
CID 6366716
(E)-N-[(2R)-1-hydroxypropan-2-yl]-10-oxooctadec-8-enamide
CID 53324035
hexadecanoic acid;non-3-en-2-one
CID 161074659
4-oxohenicosa-5,12,15-trienal
CID 91135390

Frequently Asked Questions

What is the IUPAC name of henicos-9-en-11-one?
The IUPAC name of henicos-9-en-11-one (CID 3023243) is henicos-9-en-11-one.
What is the SMILES notation for henicos-9-en-11-one?
The canonical SMILES for henicos-9-en-11-one is CCCCCCCCC=CC(=O)CCCCCCCCCC.
What is the InChIKey of henicos-9-en-11-one?
The InChIKey is KIIMLDAHZVVLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3.
What are the key properties of henicos-9-en-11-one?
henicos-9-en-11-one has a molecular weight of 308.55 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-9-en-11-one is sourced from PubChem (CID 3023243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).