4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol

C21H32OS — CID 123333858

IUPAC4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol
SMILESC=CC(C=CCO)CC=CC=CC(CC)SC(C=CC)=CCC
InChIInChI=1S/C21H32OS/c1-5-13-21(14-6-2)23-20(8-4)17-11-9-10-15-19(7-3)16-12-18-22/h5,7,9-14,16-17,19-20,22H,3,6,8,15,18H2,1-2,4H3
InChIKeyAAUYSROOBVMTBZ-UHFFFAOYSA-N
MW332.55 g/mol
LogP6.22
Rot. Bonds12

About 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol

4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol (PubChem CID 123333858) has the molecular formula C21H32OS and a molecular weight of 332.55 g/mol. Its IUPAC name is 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol.

Molecular Properties

Compound Name4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol
PubChem CID123333858
Molecular FormulaC21H32OS
Molecular Weight332.55 g/mol
Exact Mass332.22
IUPAC Name4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol
SMILESC=CC(C=CCO)CC=CC=CC(CC)SC(C=CC)=CCC
InChIInChI=1S/C21H32OS/c1-5-13-21(14-6-2)23-20(8-4)17-11-9-10-15-19(7-3)16-12-18-22/h5,7,9-14,16-17,19-20,22H,3,6,8,15,18H2,1-2,4H3
InChIKeyAAUYSROOBVMTBZ-UHFFFAOYSA-N
XLogP6.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylsulfanyl]but-2-en-1-ol
CID 163425985
2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
CID 134886835
[(2R)-2-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydrothiophen-5-yl]methanol
CID 89416457
4-(8-Methylnona-1,3,5-trien-4-ylsulfanyl)butan-1-ol
CID 123311410
(Z)-4-methyl-3-(2-methylbutan-2-ylsulfanyl)hex-2-en-1-ol
CID 139306066
2-(6-Methylcyclohexa-1,3-dien-1-yl)sulfanylethanol
CID 142084785
(E,2R,5R)-6-methyl-5-methylsulfanylhept-3-en-2-ol
CID 11321254
2-[(1S)-1-cyclopenta-2,4-dien-1-ylethyl]sulfanylethanol
CID 129757476
[(4Z,6Z,9Z)-2-methyl-8-methylidene-2,3-dihydrothiecin-10-yl]methanol
CID 144677055

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol?
The IUPAC name of 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol (CID 123333858) is 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol.
What is the SMILES notation for 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol?
The canonical SMILES for 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol is C=CC(C=CCO)CC=CC=CC(CC)SC(C=CC)=CCC.
What is the InChIKey of 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol?
The InChIKey is AAUYSROOBVMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32OS/c1-5-13-21(14-6-2)23-20(8-4)17-11-9-10-15-19(7-3)16-12-18-22/h5,7,9-14,16-17,19-20,22H,3,6,8,15,18H2,1-2,4H3.
What are the key properties of 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol?
4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol has a molecular weight of 332.55 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-10-hepta-2,4-dien-4-ylsulfanyldodeca-2,6,8-trien-1-ol is sourced from PubChem (CID 123333858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).