[(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate

C28H40O3 — CID 138474615

IUPAC[(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate
SMILESC=C/C(=C\C=C(/C=C)C(C)(C)/C(C=C)=C/C=C(\C=C)OC(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C28H40O3/c1-13-21(17-19-23(15-3)30-25(29)26(5,6)7)28(11,12)22(14-2)18-20-24(16-4)31-27(8,9)10/h13-20H,1-4H2,5-12H3/b21-17+,22-18+,23-19+,24-20+
InChIKeyOFXDBSVGVVXGMU-OKNOEDMOSA-N
MW424.63 g/mol
LogP7.78
Rot. Bonds10

About [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate

[(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate (PubChem CID 138474615) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate
PubChem CID138474615
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name[(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate
SMILESC=C/C(=C\C=C(/C=C)C(C)(C)/C(C=C)=C/C=C(\C=C)OC(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C28H40O3/c1-13-21(17-19-23(15-3)30-25(29)26(5,6)7)28(11,12)22(14-2)18-20-24(16-4)31-27(8,9)10/h13-20H,1-4H2,5-12H3/b21-17+,22-18+,23-19+,24-20+
InChIKeyOFXDBSVGVVXGMU-OKNOEDMOSA-N
XLogP7.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5E,8E,10E)-6,8-bis(ethenyl)-3,7,7-trimethyl-11-[(3E)-penta-1,3-dien-3-yl]oxytrideca-1,3,5,8,10,12-hexaene
CID 166927220
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;methanol
CID 174833528
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
2-(prop-2-enoylamino)ethyl 2,2-dimethylpropanoate
CID 167093318
tert-butyl 3,3-dimethyl-2-methylidenebutanoate;prop-2-enoic acid
CID 174780645

Frequently Asked Questions

What is the IUPAC name of [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate (CID 138474615) is [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate is C=C/C(=C\C=C(/C=C)C(C)(C)/C(C=C)=C/C=C(\C=C)OC(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate?
The InChIKey is OFXDBSVGVVXGMU-OKNOEDMOSA-N. The full InChI is InChI=1S/C28H40O3/c1-13-21(17-19-23(15-3)30-25(29)26(5,6)7)28(11,12)22(14-2)18-20-24(16-4)31-27(8,9)10/h13-20H,1-4H2,5-12H3/b21-17+,22-18+,23-19+,24-20+.
What are the key properties of [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate?
[(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate has a molecular weight of 424.63 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E,8E,10E)-6,8-bis(ethenyl)-7,7-dimethyl-11-[(2-methylpropan-2-yl)oxy]trideca-1,3,5,8,10,12-hexaen-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 138474615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).