(2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene

C18H32S — CID 155277810

IUPAC(2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene
SMILESCC/C=C\C/C=C\C/C=C\CSC(C)(C)C(C)(C)C
InChIInChI=1S/C18H32S/c1-7-8-9-10-11-12-13-14-15-16-19-18(5,6)17(2,3)4/h8-9,11-12,14-15H,7,10,13,16H2,1-6H3/b9-8-,12-11-,15-14-
InChIKeyLHRCGVSJWXCWMS-ORZIMQNZSA-N
MW280.52 g/mol
LogP6.40
Rot. Bonds8

About (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene

(2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene (PubChem CID 155277810) has the molecular formula C18H32S and a molecular weight of 280.52 g/mol. Its IUPAC name is (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene.

Molecular Properties

Compound Name(2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene
PubChem CID155277810
Molecular FormulaC18H32S
Molecular Weight280.52 g/mol
Exact Mass280.22
IUPAC Name(2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene
SMILESCC/C=C\C/C=C\C/C=C\CSC(C)(C)C(C)(C)C
InChIInChI=1S/C18H32S/c1-7-8-9-10-11-12-13-14-15-16-19-18(5,6)17(2,3)4/h8-9,11-12,14-15H,7,10,13,16H2,1-6H3/b9-8-,12-11-,15-14-
InChIKeyLHRCGVSJWXCWMS-ORZIMQNZSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene with MolForge

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Related Compounds

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CID 176891431

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene?
The IUPAC name of (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene (CID 155277810) is (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene.
What is the SMILES notation for (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene?
The canonical SMILES for (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene is CC/C=C\C/C=C\C/C=C\CSC(C)(C)C(C)(C)C.
What is the InChIKey of (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene?
The InChIKey is LHRCGVSJWXCWMS-ORZIMQNZSA-N. The full InChI is InChI=1S/C18H32S/c1-7-8-9-10-11-12-13-14-15-16-19-18(5,6)17(2,3)4/h8-9,11-12,14-15H,7,10,13,16H2,1-6H3/b9-8-,12-11-,15-14-.
What are the key properties of (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene?
(2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene has a molecular weight of 280.52 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z,8Z)-1-(2,3,3-trimethylbutan-2-ylsulfanyl)undeca-2,5,8-triene is sourced from PubChem (CID 155277810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).