[(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate

C25H37FO2 — CID 145122796

IUPAC[(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate
SMILESC=C(/C=C(/COC(C)=O)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)CC
InChIInChI=1S/C25H37FO2/c1-10-17(3)12-13-19(5)20(6)15-25(26)22(8)21(7)14-24(18(4)11-2)16-28-23(9)27/h14-15,17,19H,4,6-8,10-13,16H2,1-3,5,9H3/b24-14-,25-15+
InChIKeySPGOWRJDARSKBU-WJVNUPORSA-N
MW388.57 g/mol
LogP7.43
Rot. Bonds13

About [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate

[(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate (PubChem CID 145122796) has the molecular formula C25H37FO2 and a molecular weight of 388.57 g/mol. Its IUPAC name is [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate
PubChem CID145122796
Molecular FormulaC25H37FO2
Molecular Weight388.57 g/mol
Exact Mass388.28
IUPAC Name[(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate
SMILESC=C(/C=C(/COC(C)=O)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)CC
InChIInChI=1S/C25H37FO2/c1-10-17(3)12-13-19(5)20(6)15-25(26)22(8)21(7)14-24(18(4)11-2)16-28-23(9)27/h14-15,17,19H,4,6-8,10-13,16H2,1-3,5,9H3/b24-14-,25-15+
InChIKeySPGOWRJDARSKBU-WJVNUPORSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(E)-11-fluoro-5,6,9,14,17-pentamethyl-10,13-dimethylidenenonadec-11-en-2-ol
CID 145234988
(3Z,7E,11Z)-3-but-1-en-2-yl-7-fluoro-10,13-dimethyl-5,6,9-trimethylidenepentadeca-3,7,11-trien-1-ol
CID 145122426
(4Z,8Z,12Z)-8-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene
CID 145235202
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene;propane
CID 142281976
(3Z,7E)-8-fluoro-10,13,14,17-tetramethyl-5,6,9-trimethylidenenonadeca-1,3,7-trien-2-ol
CID 142281394
[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate;2-methylprop-1-ene
CID 145122378
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
ethane;3-methylheptane;(3Z)-2,6,9-trimethyl-5-methylideneundeca-1,3-diene
CID 143901355
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
2-methylbutyl 2-methylidenebutanoate
CID 57090354
(3E,7E,11E)-2,3,7,11-tetrafluoro-5,6,9,10-tetramethylidene-13-[(E)-1,1,3-trifluoro-6,9-dimethyl-2,5-dimethylidenedec-3-enoxy]tetradeca-1,3,7,11,13-pentaene
CID 145464239

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate (CID 145122796) is [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate is C=C(/C=C(/COC(C)=O)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)CC.
What is the InChIKey of [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate?
The InChIKey is SPGOWRJDARSKBU-WJVNUPORSA-N. The full InChI is InChI=1S/C25H37FO2/c1-10-17(3)12-13-19(5)20(6)15-25(26)22(8)21(7)14-24(18(4)11-2)16-28-23(9)27/h14-15,17,19H,4,6-8,10-13,16H2,1-3,5,9H3/b24-14-,25-15+.
What are the key properties of [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate?
[(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate has a molecular weight of 388.57 g/mol, XLogP of 7.43, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-2-but-1-en-2-yl-6-fluoro-9,12-dimethyl-4,5,8-trimethylidenetetradeca-2,6-dienyl] acetate is sourced from PubChem (CID 145122796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).