[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene

C28H41FO3 — CID 145122856

IUPAC[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene
SMILESC=C(/C=C(/CCOC=O)C(=C)OC)C(=C)/C=C(/F)C(=C)C(C)/C=C\C(C)CC.C=C(C)C
InChIInChI=1S/C24H33FO3.C4H8/c1-9-17(2)10-11-18(3)21(6)24(25)15-20(5)19(4)14-23(22(7)27-8)12-13-28-16-26;1-4(2)3/h10-11,14-18H,4-7,9,12-13H2,1-3,8H3;1H2,2-3H3/b11-10-,23-14-,24-15+;
InChIKeyPJUBJAJRJWHXAI-LNRSMJHSSA-N
MW444.63 g/mol
LogP7.98
Rot. Bonds14

About [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene

[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene (PubChem CID 145122856) has the molecular formula C28H41FO3 and a molecular weight of 444.63 g/mol. Its IUPAC name is [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene.

Molecular Properties

Compound Name[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene
PubChem CID145122856
Molecular FormulaC28H41FO3
Molecular Weight444.63 g/mol
Exact Mass444.30
IUPAC Name[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene
SMILESC=C(/C=C(/CCOC=O)C(=C)OC)C(=C)/C=C(/F)C(=C)C(C)/C=C\C(C)CC.C=C(C)C
InChIInChI=1S/C24H33FO3.C4H8/c1-9-17(2)10-11-18(3)21(6)24(25)15-20(5)19(4)14-23(22(7)27-8)12-13-28-16-26;1-4(2)3/h10-11,14-18H,4-7,9,12-13H2,1-3,8H3;1H2,2-3H3/b11-10-,23-14-,24-15+;
InChIKeyPJUBJAJRJWHXAI-LNRSMJHSSA-N
XLogP7.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene?
The IUPAC name of [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene (CID 145122856) is [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene.
What is the SMILES notation for [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene?
The canonical SMILES for [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene is C=C(/C=C(/CCOC=O)C(=C)OC)C(=C)/C=C(/F)C(=C)C(C)/C=C\C(C)CC.C=C(C)C.
What is the InChIKey of [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene?
The InChIKey is PJUBJAJRJWHXAI-LNRSMJHSSA-N. The full InChI is InChI=1S/C24H33FO3.C4H8/c1-9-17(2)10-11-18(3)21(6)24(25)15-20(5)19(4)14-23(22(7)27-8)12-13-28-16-26;1-4(2)3/h10-11,14-18H,4-7,9,12-13H2,1-3,8H3;1H2,2-3H3/b11-10-,23-14-,24-15+;.
What are the key properties of [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene?
[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene has a molecular weight of 444.63 g/mol, XLogP of 7.98, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;2-methylprop-1-ene is sourced from PubChem (CID 145122856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).