(3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne

C30H40 — CID 5289537

IUPAC(3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne
SMILESC#C/C(C)=C/C(C/C=C/C)=C(/C)C/C(=C\C(=C)C)C(=C)CC(=C)C(=C)C/C=C\CC
InChIInChI=1S/C30H40/c1-11-14-16-17-25(7)26(8)21-27(9)30(19-23(4)5)22-28(10)29(18-15-12-2)20-24(6)13-3/h3,12,14-16,19-20H,4,7-9,11,17-18,21-22H2,1-2,5-6,10H3/b15-12+,16-14-,24-20+,29-28-,30-19+
InChIKeyRRGJQYSTOQTZTC-OONMJJEZSA-N
MW400.65 g/mol
LogP9.16
Rot. Bonds13

About (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne

(3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne (PubChem CID 5289537) has the molecular formula C30H40 and a molecular weight of 400.65 g/mol. Its IUPAC name is (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne.

Molecular Properties

Compound Name(3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne
PubChem CID5289537
Molecular FormulaC30H40
Molecular Weight400.65 g/mol
Exact Mass400.31
IUPAC Name(3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne
SMILESC#C/C(C)=C/C(C/C=C/C)=C(/C)C/C(=C\C(=C)C)C(=C)CC(=C)C(=C)C/C=C\CC
InChIInChI=1S/C30H40/c1-11-14-16-17-25(7)26(8)21-27(9)30(19-23(4)5)22-28(10)29(18-15-12-2)20-24(6)13-3/h3,12,14-16,19-20H,4,7-9,11,17-18,21-22H2,1-2,5-6,10H3/b15-12+,16-14-,24-20+,29-28-,30-19+
InChIKeyRRGJQYSTOQTZTC-OONMJJEZSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne with MolForge

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Related Compounds

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6,9-Dipentyltetradeca-6,8-diene
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4-[(2Z,4E,6E,8Z)-6,9-diethyl-5-ethynyl-1-fluoroundeca-2,4,6,8,10-pentaen-2-yl]-1-pentylcyclohepta-1,3,5-triene
CID 146303725
(3Z,5Z,7Z)-2-fluoro-1-methyl-3-[(E)-3-methyl-5-methylidene-4-propan-2-ylideneoct-2-en-7-yn-2-yl]cycloocta-1,3,5,7-tetraene
CID 173986401

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne?
The IUPAC name of (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne (CID 5289537) is (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne.
What is the SMILES notation for (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne?
The canonical SMILES for (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne is C#C/C(C)=C/C(C/C=C/C)=C(/C)C/C(=C\C(=C)C)C(=C)CC(=C)C(=C)C/C=C\CC.
What is the InChIKey of (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne?
The InChIKey is RRGJQYSTOQTZTC-OONMJJEZSA-N. The full InChI is InChI=1S/C30H40/c1-11-14-16-17-25(7)26(8)21-27(9)30(19-23(4)5)22-28(10)29(18-15-12-2)20-24(6)13-3/h3,12,14-16,19-20H,4,7-9,11,17-18,21-22H2,1-2,5-6,10H3/b15-12+,16-14-,24-20+,29-28-,30-19+.
What are the key properties of (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne?
(3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne has a molecular weight of 400.65 g/mol, XLogP of 9.16, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne is sourced from PubChem (CID 5289537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).