(4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one

C17H31NO3 — CID 91602626

IUPAC(4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one
SMILESCCCCCCC[C@H](O)[C@@H](C)C(=O)[C@H]1CCCNC(=O)C1
InChIInChI=1S/C17H31NO3/c1-3-4-5-6-7-10-15(19)13(2)17(21)14-9-8-11-18-16(20)12-14/h13-15,19H,3-12H2,1-2H3,(H,18,20)/t13-,14+,15+/m1/s1
InChIKeyKGSFZTPGUVHGCC-ILXRZTDVSA-N
MW297.44 g/mol
LogP2.83
Rot. Bonds9

About (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one

(4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one (PubChem CID 91602626) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one.

Molecular Properties

Compound Name(4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one
PubChem CID91602626
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one
SMILESCCCCCCC[C@H](O)[C@@H](C)C(=O)[C@H]1CCCNC(=O)C1
InChIInChI=1S/C17H31NO3/c1-3-4-5-6-7-10-15(19)13(2)17(21)14-9-8-11-18-16(20)12-14/h13-15,19H,3-12H2,1-2H3,(H,18,20)/t13-,14+,15+/m1/s1
InChIKeyKGSFZTPGUVHGCC-ILXRZTDVSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hexadec-9-enoylazepan-2-one
CID 91367749
(3S)-3-hydroxy-2,2-dimethyl-N-[(4S)-2-oxoazepan-4-yl]decanamide
CID 66909938
2-methyl-1-pyrrolidin-2-yloctan-1-one
CID 170267083
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
4-hydroxy-3-methyldecan-2-one
CID 14120382
4-heptyl-1,5-diazonan-2-one
CID 10988412
(3R)-3-hydroxy-N-[(3R)-2-oxopiperidin-3-yl]hexadecanamide
CID 10595238
4-hexadec-15-enoylazepan-2-one
CID 67914860
(Z)-N-[(4S)-2-oxoazepan-4-yl]octadec-9-enamide
CID 66909977
hexadecane;pyrrolidin-2-one
CID 158475613
3-decanoylpiperidin-2-one
CID 23204992
2-oxo-N-pentylpiperidine-4-carboxamide
CID 110682108

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one?
The IUPAC name of (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one (CID 91602626) is (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one.
What is the SMILES notation for (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one?
The canonical SMILES for (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one is CCCCCCC[C@H](O)[C@@H](C)C(=O)[C@H]1CCCNC(=O)C1.
What is the InChIKey of (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one?
The InChIKey is KGSFZTPGUVHGCC-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-4-5-6-7-10-15(19)13(2)17(21)14-9-8-11-18-16(20)12-14/h13-15,19H,3-12H2,1-2H3,(H,18,20)/t13-,14+,15+/m1/s1.
What are the key properties of (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one?
(4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one has a molecular weight of 297.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,3S)-3-hydroxy-2-methyldecanoyl]azepan-2-one is sourced from PubChem (CID 91602626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).