1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one

C17H30O3 — CID 101432556

IUPAC1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one
SMILESCCCCCCCCC(=O)[C@H]1CC[C@](C)(O)[C@@H]1C(C)=O
InChIInChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-15(19)14-11-12-17(3,20)16(14)13(2)18/h14,16,20H,4-12H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyFEOFARWXVSOXDH-OIISXLGYSA-N
MW282.42 g/mol
LogP3.67
Rot. Bonds9

About 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one

1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one (PubChem CID 101432556) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one
PubChem CID101432556
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one
SMILESCCCCCCCCC(=O)[C@H]1CC[C@](C)(O)[C@@H]1C(C)=O
InChIInChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-15(19)14-11-12-17(3,20)16(14)13(2)18/h14,16,20H,4-12H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyFEOFARWXVSOXDH-OIISXLGYSA-N
XLogP3.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one?
The IUPAC name of 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one (CID 101432556) is 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one.
What is the SMILES notation for 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one?
The canonical SMILES for 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one is CCCCCCCCC(=O)[C@H]1CC[C@](C)(O)[C@@H]1C(C)=O.
What is the InChIKey of 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one?
The InChIKey is FEOFARWXVSOXDH-OIISXLGYSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-5-6-7-8-9-10-15(19)14-11-12-17(3,20)16(14)13(2)18/h14,16,20H,4-12H2,1-3H3/t14-,16-,17+/m1/s1.
What are the key properties of 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one?
1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one has a molecular weight of 282.42 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one is sourced from PubChem (CID 101432556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).