[(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene

C29H46O3 — CID 145122164

IUPAC[(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/CCCOC(C)=O)C(=C)OC.C=CC
InChIInChI=1S/C26H40O3.C3H6/c1-10-19(2)13-14-20(3)21(4)15-16-22(5)23(6)18-26(24(7)28-9)12-11-17-29-25(8)27;1-3-2/h15-16,18-20H,4-7,10-14,17H2,1-3,8-9H3;3H,1H2,2H3/b16-15-,26-18-;
InChIKeyHHCFJZYYXRDIOJ-LXJALGDCSA-N
MW442.68 g/mol
LogP8.30
Rot. Bonds15

About [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene

[(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene (PubChem CID 145122164) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene.

Molecular Properties

Compound Name[(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene
PubChem CID145122164
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name[(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/CCCOC(C)=O)C(=C)OC.C=CC
InChIInChI=1S/C26H40O3.C3H6/c1-10-19(2)13-14-20(3)21(4)15-16-22(5)23(6)18-26(24(7)28-9)12-11-17-29-25(8)27;1-3-2/h15-16,18-20H,4-7,10-14,17H2,1-3,8-9H3;3H,1H2,2H3/b16-15-,26-18-;
InChIKeyHHCFJZYYXRDIOJ-LXJALGDCSA-N
XLogP8.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene?
The IUPAC name of [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene (CID 145122164) is [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene.
What is the SMILES notation for [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene?
The canonical SMILES for [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene is C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/CCCOC(C)=O)C(=C)OC.C=CC.
What is the InChIKey of [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene?
The InChIKey is HHCFJZYYXRDIOJ-LXJALGDCSA-N. The full InChI is InChI=1S/C26H40O3.C3H6/c1-10-19(2)13-14-20(3)21(4)15-16-22(5)23(6)18-26(24(7)28-9)12-11-17-29-25(8)27;1-3-2/h15-16,18-20H,4-7,10-14,17H2,1-3,8-9H3;3H,1H2,2H3/b16-15-,26-18-;.
What are the key properties of [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene?
[(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene has a molecular weight of 442.68 g/mol, XLogP of 8.30, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,8Z)-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8-dienyl] acetate;prop-1-ene is sourced from PubChem (CID 145122164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).