3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol

C26H48O2S — CID 143728347

IUPAC3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
SMILESCCCCC(C)(O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1S
InChIInChI=1S/C26H48O2S/c1-7-8-16-26(6,28)17-10-13-19(2)11-9-12-20(3)14-15-23-18-24(27)21(4)22(5)25(23)29/h13,18,20-22,24-25,27-29H,7-12,14-17H2,1-6H3/b19-13+
InChIKeyZBTPJTPNGBWNHY-CPNJWEJPSA-N
MW424.74 g/mol
LogP7.11
Rot. Bonds13

About 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol

3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol (PubChem CID 143728347) has the molecular formula C26H48O2S and a molecular weight of 424.74 g/mol. Its IUPAC name is 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
PubChem CID143728347
Molecular FormulaC26H48O2S
Molecular Weight424.74 g/mol
Exact Mass424.34
IUPAC Name3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
SMILESCCCCC(C)(O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1S
InChIInChI=1S/C26H48O2S/c1-7-8-16-26(6,28)17-10-13-19(2)11-9-12-20(3)14-15-23-18-24(27)21(4)22(5)25(23)29/h13,18,20-22,24-25,27-29H,7-12,14-17H2,1-6H3/b19-13+
InChIKeyZBTPJTPNGBWNHY-CPNJWEJPSA-N
XLogP7.11
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The IUPAC name of 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol (CID 143728347) is 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol.
What is the SMILES notation for 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The canonical SMILES for 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol is CCCCC(C)(O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1S.
What is the InChIKey of 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The InChIKey is ZBTPJTPNGBWNHY-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H48O2S/c1-7-8-16-26(6,28)17-10-13-19(2)11-9-12-20(3)14-15-23-18-24(27)21(4)22(5)25(23)29/h13,18,20-22,24-25,27-29H,7-12,14-17H2,1-6H3/b19-13+.
What are the key properties of 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol has a molecular weight of 424.74 g/mol, XLogP of 7.11, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol is sourced from PubChem (CID 143728347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).