(1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol

C30H42S — CID 5326992

About (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol

(1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol (PubChem CID 5326992) has the molecular formula C30H42S and a molecular weight of 434.73 g/mol. Its IUPAC name is (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol.

Molecular Properties

• Compound Name: (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol
• PubChem CID: 5326992
• Molecular Formula: C30H42S
• Molecular Weight: 434.73 g/mol
• Exact Mass: 434.30
• IUPAC Name: (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol
• SMILES: C=C(C)C/C(=C\C(=C)C(/C=C(C)/C=C/S)C/C=C/C)C(=C)CC(=C)C(=C)C/C=C\CC
• InChI: InChI=1S/C30H42S/c1-10-12-14-15-25(6)26(7)21-27(8)30(19-23(3)4)22-28(9)29(16-13-11-2)20-24(5)17-18-31/h11-14,17-18,20,22,29,31H,3,6-10,15-16,19,21H2,1-2,4-5H3/b13-11+,14-12-,18-17+,24-20+,30-22+
• InChIKey: BQKHZRIQMMOZPS-KANMXYBCSA-N
• XLogP: 9.82
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.73
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol?

The IUPAC name of (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol (CID 5326992) is (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol.

What is the SMILES notation for (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol?

The canonical SMILES for (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol is C=C(C)C/C(=C\C(=C)C(/C=C(C)/C=C/S)C/C=C/C)C(=C)CC(=C)C(=C)C/C=C\CC.

What is the InChIKey of (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol?

The InChIKey is BQKHZRIQMMOZPS-KANMXYBCSA-N. The full InChI is InChI=1S/C30H42S/c1-10-12-14-15-25(6)26(7)21-27(8)30(19-23(3)4)22-28(9)29(16-13-11-2)20-24(5)17-18-31/h11-14,17-18,20,22,29,31H,3,6-10,15-16,19,21H2,1-2,4-5H3/b13-11+,14-12-,18-17+,24-20+,30-22+.

What are the key properties of (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol?

(1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol has a molecular weight of 434.73 g/mol, XLogP of 9.82, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3E,7E,14Z)-5-[(E)-but-2-enyl]-3-methyl-6,9,11,12-tetramethylidene-8-(2-methylprop-2-enyl)heptadeca-1,3,7,14-tetraene-1-thiol is sourced from PubChem (CID 5326992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).