(3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol

C29H42S — CID 170199190

IUPAC(3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol
SMILESC=CC(CCCCCC(=C)CC(C)c1ccc(C)cc1)/C(C)=C(C)/C(C)=C\C(=C)S
InChIInChI=1S/C29H42S/c1-9-28(27(8)26(7)23(4)20-25(6)30)14-12-10-11-13-22(3)19-24(5)29-17-15-21(2)16-18-29/h9,15-18,20,24,28,30H,1,3,6,10-14,19H2,2,4-5,7-8H3/b23-20-,27-26+
InChIKeyVVWMXOCUYYVBDS-VYFJRVNISA-N
MW422.72 g/mol
LogP9.52
Rot. Bonds13

About (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol

(3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol (PubChem CID 170199190) has the molecular formula C29H42S and a molecular weight of 422.72 g/mol. Its IUPAC name is (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol
PubChem CID170199190
Molecular FormulaC29H42S
Molecular Weight422.72 g/mol
Exact Mass422.30
IUPAC Name(3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol
SMILESC=CC(CCCCCC(=C)CC(C)c1ccc(C)cc1)/C(C)=C(C)/C(C)=C\C(=C)S
InChIInChI=1S/C29H42S/c1-9-28(27(8)26(7)23(4)20-25(6)30)14-12-10-11-13-22(3)19-24(5)29-17-15-21(2)16-18-29/h9,15-18,20,24,28,30H,1,3,6,10-14,19H2,2,4-5,7-8H3/b23-20-,27-26+
InChIKeyVVWMXOCUYYVBDS-VYFJRVNISA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol?
The IUPAC name of (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol (CID 170199190) is (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol is C=CC(CCCCCC(=C)CC(C)c1ccc(C)cc1)/C(C)=C(C)/C(C)=C\C(=C)S.
What is the InChIKey of (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol?
The InChIKey is VVWMXOCUYYVBDS-VYFJRVNISA-N. The full InChI is InChI=1S/C29H42S/c1-9-28(27(8)26(7)23(4)20-25(6)30)14-12-10-11-13-22(3)19-24(5)29-17-15-21(2)16-18-29/h9,15-18,20,24,28,30H,1,3,6,10-14,19H2,2,4-5,7-8H3/b23-20-,27-26+.
What are the key properties of (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol?
(3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol has a molecular weight of 422.72 g/mol, XLogP of 9.52, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-7-ethenyl-4,5,6-trimethyl-13-methylidene-15-(4-methylphenyl)hexadeca-1,3,5-triene-2-thiol is sourced from PubChem (CID 170199190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).