(3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol

C24H38O2S — CID 143048207

IUPAC(3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol
SMILESC=C/C=C(\C=C)C(C)(CO)CCCCS(=O)CCCCCC1=CCCC=C1
InChIInChI=1S/C24H38O2S/c1-4-14-23(5-2)24(3,21-25)18-11-13-20-27(26)19-12-7-10-17-22-15-8-6-9-16-22/h4-5,8,14-16,25H,1-2,6-7,9-13,17-21H2,3H3/b23-14+
InChIKeyQRSRFKQZCAMCIZ-OEAKJJBVSA-N
MW390.63 g/mol
LogP6.04
Rot. Bonds15

About (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol

(3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol (PubChem CID 143048207) has the molecular formula C24H38O2S and a molecular weight of 390.63 g/mol. Its IUPAC name is (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol
PubChem CID143048207
Molecular FormulaC24H38O2S
Molecular Weight390.63 g/mol
Exact Mass390.26
IUPAC Name(3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol
SMILESC=C/C=C(\C=C)C(C)(CO)CCCCS(=O)CCCCCC1=CCCC=C1
InChIInChI=1S/C24H38O2S/c1-4-14-23(5-2)24(3,21-25)18-11-13-20-27(26)19-12-7-10-17-22-15-8-6-9-16-22/h4-5,8,14-16,25H,1-2,6-7,9-13,17-21H2,3H3/b23-14+
InChIKeyQRSRFKQZCAMCIZ-OEAKJJBVSA-N
XLogP6.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[6-[(E)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol
CID 18752573
5-[6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol
CID 60059946
5-[6-[2-[6-(5-Hydroxy-4,4-dimethylpentyl)-4,4-dimethyl-1-oxothiopyran-2-yl]ethenyl]-4,4-dimethyl-1-oxothiopyran-2-yl]-2,2-dimethylpentan-1-ol
CID 69931864
2-(1-Cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinate
CID 163685823
[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1-oxo-2,5-dihydrothiophen-2-yl]methanol
CID 168897157
[3-methyl-5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1,1-dioxo-2,5-dihydrothiophen-2-yl]methanol
CID 169871989
2-(1-Cyclohexa-1,5-dien-1-ylsulfanyl-3-ethyl-2-hydroxy-3-methylheptyl)cyclohexa-2,4-diene-1-sulfinic acid
CID 163685824

Frequently Asked Questions

What is the IUPAC name of (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol?
The IUPAC name of (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol (CID 143048207) is (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol.
What is the SMILES notation for (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol?
The canonical SMILES for (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol is C=C/C=C(\C=C)C(C)(CO)CCCCS(=O)CCCCCC1=CCCC=C1.
What is the InChIKey of (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol?
The InChIKey is QRSRFKQZCAMCIZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C24H38O2S/c1-4-14-23(5-2)24(3,21-25)18-11-13-20-27(26)19-12-7-10-17-22-15-8-6-9-16-22/h4-5,8,14-16,25H,1-2,6-7,9-13,17-21H2,3H3/b23-14+.
What are the key properties of (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol?
(3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol has a molecular weight of 390.63 g/mol, XLogP of 6.04, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-[4-(5-cyclohexa-1,5-dien-1-ylpentylsulfinyl)butyl]-3-ethenyl-2-methylhexa-3,5-dien-1-ol is sourced from PubChem (CID 143048207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).