(E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one

C26H48O3 — CID 154495969

IUPAC(E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one
SMILESC/C(CCC(=O)CCCCC[C@@H](O)CC1CCCCC1)=C(/C)C[C@@H](O)C(C)(C)C
InChIInChI=1S/C26H48O3/c1-20(21(2)18-25(29)26(3,4)5)16-17-23(27)14-10-7-11-15-24(28)19-22-12-8-6-9-13-22/h22,24-25,28-29H,6-19H2,1-5H3/b21-20+/t24-,25-/m1/s1
InChIKeyDQEHNEXJPVNFBV-SSGBFYFBSA-N
MW408.67 g/mol
LogP6.75
Rot. Bonds13

About (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one

(E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one (PubChem CID 154495969) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one.

Molecular Properties

Compound Name(E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one
PubChem CID154495969
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name(E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one
SMILESC/C(CCC(=O)CCCCC[C@@H](O)CC1CCCCC1)=C(/C)C[C@@H](O)C(C)(C)C
InChIInChI=1S/C26H48O3/c1-20(21(2)18-25(29)26(3,4)5)16-17-23(27)14-10-7-11-15-24(28)19-22-12-8-6-9-13-22/h22,24-25,28-29H,6-19H2,1-5H3/b21-20+/t24-,25-/m1/s1
InChIKeyDQEHNEXJPVNFBV-SSGBFYFBSA-N
XLogP6.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 56.75
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'}

Analyze (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one?
The IUPAC name of (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one (CID 154495969) is (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one.
What is the SMILES notation for (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one?
The canonical SMILES for (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one is C/C(CCC(=O)CCCCC[C@@H](O)CC1CCCCC1)=C(/C)C[C@@H](O)C(C)(C)C.
What is the InChIKey of (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one?
The InChIKey is DQEHNEXJPVNFBV-SSGBFYFBSA-N. The full InChI is InChI=1S/C26H48O3/c1-20(21(2)18-25(29)26(3,4)5)16-17-23(27)14-10-7-11-15-24(28)19-22-12-8-6-9-13-22/h22,24-25,28-29H,6-19H2,1-5H3/b21-20+/t24-,25-/m1/s1.
What are the key properties of (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one?
(E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one has a molecular weight of 408.67 g/mol, XLogP of 6.75, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,14R)-1-cyclohexyl-2,14-dihydroxy-11,12,15,15-tetramethylhexadec-11-en-8-one is sourced from PubChem (CID 154495969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).