(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one

C20H28O2 — CID 177472539

IUPAC(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one
SMILESCCCCC[C@@H]1CC=C(C[C@H](O)C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H28O2/c1-2-3-5-8-16-11-13-17(14-12-16)15-19(21)20(22)18-9-6-4-7-10-18/h4,6-7,9-10,13,16,19,21H,2-3,5,8,11-12,14-15H2,1H3/t16-,19+/m1/s1
InChIKeyGNLSLEFZMWOWKL-APWZRJJASA-N
MW300.44 g/mol
LogP4.93
Rot. Bonds8

About (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one

(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one (PubChem CID 177472539) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one
PubChem CID177472539
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one
SMILESCCCCC[C@@H]1CC=C(C[C@H](O)C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H28O2/c1-2-3-5-8-16-11-13-17(14-12-16)15-19(21)20(22)18-9-6-4-7-10-18/h4,6-7,9-10,13,16,19,21H,2-3,5,8,11-12,14-15H2,1H3/t16-,19+/m1/s1
InChIKeyGNLSLEFZMWOWKL-APWZRJJASA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.93
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

(2S)-3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-hydroxy-1-phenylpropan-1-one
CID 134958231
4-hexylcyclohexene-1-carboxylic acid
CID 3093761
1-(4-pentylcyclohexen-1-yl)-4-phenylbenzene
CID 5135294
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
3-(4-butylcyclohexen-1-yl)(113C)propanal
CID 175712388
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
4-butylcyclohexene-1-carboxylic acid
CID 14066826
(4S)-4-hexylcyclohexene-1-carboxylate
CID 7452313
4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803814
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-[2-[4-[2-(4-decylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-fluorobenzene
CID 19988202

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one?
The IUPAC name of (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one (CID 177472539) is (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one?
The canonical SMILES for (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one is CCCCC[C@@H]1CC=C(C[C@H](O)C(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one?
The InChIKey is GNLSLEFZMWOWKL-APWZRJJASA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-5-8-16-11-13-17(14-12-16)15-19(21)20(22)18-9-6-4-7-10-18/h4,6-7,9-10,13,16,19,21H,2-3,5,8,11-12,14-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one?
(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 177472539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).