(4S)-4-hexadec-9-enoylazepan-2-one

C22H39NO2 — CID 91367749

IUPAC(4S)-4-hexadec-9-enoylazepan-2-one
SMILESCCCCCCC=CCCCCCCCC(=O)[C@H]1CCCNC(=O)C1
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)20-16-15-18-23-22(25)19-20/h7-8,20H,2-6,9-19H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyNJIUGAFRUQVTIL-FQEVSTJZSA-N
MW349.56 g/mol
LogP5.73
Rot. Bonds14

About (4S)-4-hexadec-9-enoylazepan-2-one

(4S)-4-hexadec-9-enoylazepan-2-one (PubChem CID 91367749) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is (4S)-4-hexadec-9-enoylazepan-2-one.

Molecular Properties

Compound Name(4S)-4-hexadec-9-enoylazepan-2-one
PubChem CID91367749
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name(4S)-4-hexadec-9-enoylazepan-2-one
SMILESCCCCCCC=CCCCCCCCC(=O)[C@H]1CCCNC(=O)C1
InChIInChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)20-16-15-18-23-22(25)19-20/h7-8,20H,2-6,9-19H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyNJIUGAFRUQVTIL-FQEVSTJZSA-N
XLogP5.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(4S)-2-oxoazepan-4-yl]octadec-9-enamide
CID 66909977
4-hexadec-15-enoylazepan-2-one
CID 67914860
(9Z,12Z)-octadeca-9,12-dienoic acid;phosphane;pyrrolidin-2-one
CID 174930070
3-decanoylpiperidin-2-one
CID 23204992
1-piperidin-3-ylnonan-1-one
CID 116547942
1-cyclobutyldodecan-1-one
CID 115811550
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one
CID 73107984
1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
CID 90355847
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
trans-(2S,4S)-4-hydroxy-2-[(E)-octadec-9-enoyl]cyclohexane-1,3-dione
CID 162905253

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hexadec-9-enoylazepan-2-one?
The IUPAC name of (4S)-4-hexadec-9-enoylazepan-2-one (CID 91367749) is (4S)-4-hexadec-9-enoylazepan-2-one.
What is the SMILES notation for (4S)-4-hexadec-9-enoylazepan-2-one?
The canonical SMILES for (4S)-4-hexadec-9-enoylazepan-2-one is CCCCCCC=CCCCCCCCC(=O)[C@H]1CCCNC(=O)C1.
What is the InChIKey of (4S)-4-hexadec-9-enoylazepan-2-one?
The InChIKey is NJIUGAFRUQVTIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(24)20-16-15-18-23-22(25)19-20/h7-8,20H,2-6,9-19H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (4S)-4-hexadec-9-enoylazepan-2-one?
(4S)-4-hexadec-9-enoylazepan-2-one has a molecular weight of 349.56 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hexadec-9-enoylazepan-2-one is sourced from PubChem (CID 91367749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).