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

C24H33FO3 — CID 145122857

IUPAC[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate
SMILESC=C(/C=C(/CCOC=O)C(=C)OC)C(=C)/C=C(/F)C(=C)C(C)/C=C\C(C)CC
InChIInChI=1S/C24H33FO3/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/h10-11,14-18H,4-7,9,12-13H2,1-3,8H3/b11-10-,23-14-,24-15+
InChIKeyBNERCMHHEXGJDW-YBMUUUSHSA-N
MW388.52 g/mol
LogP6.40
Rot. Bonds14

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

[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate (PubChem CID 145122857) has the molecular formula C24H33FO3 and a molecular weight of 388.52 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.

Molecular Properties

Compound Name[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate
PubChem CID145122857
Molecular FormulaC24H33FO3
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate
SMILESC=C(/C=C(/CCOC=O)C(=C)OC)C(=C)/C=C(/F)C(=C)C(C)/C=C\C(C)CC
InChIInChI=1S/C24H33FO3/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/h10-11,14-18H,4-7,9,12-13H2,1-3,8H3/b11-10-,23-14-,24-15+
InChIKeyBNERCMHHEXGJDW-YBMUUUSHSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 56.40
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'}

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Related Compounds

(3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene
CID 145122182
formaldehyde;(3Z,7Z)-2-methoxy-3-(2-methoxyethyl)-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;2-methylprop-1-ene
CID 145122161
ethane;[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate;prop-1-ene
CID 145122489
ethane;[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate;prop-1-ene
CID 145122592
[(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
[(3E,5Z)-3,8-dimethyl-7-methylidene-5-(4-methylpent-1-enyl)-2H-oxonin-4-yl] formate
CID 173869706
[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate
CID 145122379
[(3Z,7Z,11Z)-11-ethyl-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate
CID 145122490
[(2E,5Z)-2-(2-methoxyprop-2-enylidene)-7-methyl-3,4-dimethylideneocta-5,7-dienyl] formate
CID 145122593

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?
The IUPAC name of [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate (CID 145122857) is [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate.
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?
The canonical SMILES for [(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate is C=C(/C=C(/CCOC=O)C(=C)OC)C(=C)/C=C(/F)C(=C)C(C)/C=C\C(C)CC.
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?
The InChIKey is BNERCMHHEXGJDW-YBMUUUSHSA-N. The full InChI is InChI=1S/C24H33FO3/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/h10-11,14-18H,4-7,9,12-13H2,1-3,8H3/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?
[(3Z,7E,11Z)-8-fluoro-3-(1-methoxyethenyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trienyl] formate has a molecular weight of 388.52 g/mol, XLogP of 6.40, 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 is sourced from PubChem (CID 145122857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).