(E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one

C26H48O3 — CID 162881222

IUPAC(E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one
SMILESCCCC[C@H](O)C/C(C)=C(\C)CCC(=O)CCCCC[C@H](O)CC1CCCCC1
InChIInChI=1S/C26H48O3/c1-4-5-14-25(28)19-22(3)21(2)17-18-24(27)15-10-7-11-16-26(29)20-23-12-8-6-9-13-23/h23,25-26,28-29H,4-20H2,1-3H3/b22-21+/t25-,26-/m0/s1
InChIKeyZOVJIBYKNFUISD-MWWHEOSOSA-N
MW408.67 g/mol
LogP6.90
Rot. Bonds16

About (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one

(E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one (PubChem CID 162881222) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one.

Molecular Properties

Compound Name(E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one
PubChem CID162881222
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name(E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one
SMILESCCCC[C@H](O)C/C(C)=C(\C)CCC(=O)CCCCC[C@H](O)CC1CCCCC1
InChIInChI=1S/C26H48O3/c1-4-5-14-25(28)19-22(3)21(2)17-18-24(27)15-10-7-11-16-26(29)20-23-12-8-6-9-13-23/h23,25-26,28-29H,4-20H2,1-3H3/b22-21+/t25-,26-/m0/s1
InChIKeyZOVJIBYKNFUISD-MWWHEOSOSA-N
XLogP6.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2,4,4-Trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one
CID 9799188
(3S,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
CID 56834596
(6R)-6-[(3aR,4R,5S)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
CID 10614485
4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
CID 10878432
(3R,7R,10R,12R,13R)-12-hydroxy-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
CID 14218834
(6R)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one
CID 21578724
(2R,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 24862655
4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
CID 100983031
(6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one
CID 102024345
(E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one
CID 154495969
(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
CID 162910671
(E,6R,14S)-14-hydroxy-2,6,10-trimethylpentadec-10-en-4-one
CID 162931464

Frequently Asked Questions

What is the IUPAC name of (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one?
The IUPAC name of (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one (CID 162881222) is (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one.
What is the SMILES notation for (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one?
The canonical SMILES for (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one is CCCC[C@H](O)C/C(C)=C(\C)CCC(=O)CCCCC[C@H](O)CC1CCCCC1.
What is the InChIKey of (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one?
The InChIKey is ZOVJIBYKNFUISD-MWWHEOSOSA-N. The full InChI is InChI=1S/C26H48O3/c1-4-5-14-25(28)19-22(3)21(2)17-18-24(27)15-10-7-11-16-26(29)20-23-12-8-6-9-13-23/h23,25-26,28-29H,4-20H2,1-3H3/b22-21+/t25-,26-/m0/s1.
What are the key properties of (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one?
(E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one has a molecular weight of 408.67 g/mol, XLogP of 6.90, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,14S)-1-cyclohexyl-2,14-dihydroxy-11,12-dimethyloctadec-11-en-8-one is sourced from PubChem (CID 162881222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).