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

C28H54O2S — CID 143728346

IUPACethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
SMILESCC.CCCCC(C)(O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1S
InChIInChI=1S/C26H48O2S.C2H6/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;1-2/h13,18,20-22,24-25,27-29H,7-12,14-17H2,1-6H3;1-2H3/b19-13+;
InChIKeyYJQHRZSXXKOKPC-XTWSRORZSA-N
MW454.81 g/mol
LogP8.14
Rot. Bonds13

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

ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol (PubChem CID 143728346) has the molecular formula C28H54O2S and a molecular weight of 454.81 g/mol. Its IUPAC name is ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol.

Molecular Properties

Compound Nameethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
PubChem CID143728346
Molecular FormulaC28H54O2S
Molecular Weight454.81 g/mol
Exact Mass454.38
IUPAC Nameethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
SMILESCC.CCCCC(C)(O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1S
InChIInChI=1S/C26H48O2S.C2H6/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;1-2/h13,18,20-22,24-25,27-29H,7-12,14-17H2,1-6H3;1-2H3/b19-13+;
InChIKeyYJQHRZSXXKOKPC-XTWSRORZSA-N
XLogP8.14
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 58.14
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 ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The IUPAC name of ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol (CID 143728346) is ethane;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 ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The canonical SMILES for ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol is CC.CCCCC(C)(O)CC/C=C(\C)CCCC(C)CCC1=CC(O)C(C)C(C)C1S.
What is the InChIKey of ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The InChIKey is YJQHRZSXXKOKPC-XTWSRORZSA-N. The full InChI is InChI=1S/C26H48O2S.C2H6/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;1-2/h13,18,20-22,24-25,27-29H,7-12,14-17H2,1-6H3;1-2H3/b19-13+;.
What are the key properties of ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol has a molecular weight of 454.81 g/mol, XLogP of 8.14, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol is sourced from PubChem (CID 143728346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).