[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate

C14H13FO2 — CID 129203504

IUPAC[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate
SMILESC=C(/C=C(/F)C(=C)C)OC(=O)c1ccccc1
InChIInChI=1S/C14H13FO2/c1-10(2)13(15)9-11(3)17-14(16)12-7-5-4-6-8-12/h4-9H,1,3H2,2H3/b13-9+
InChIKeyJRLMQNDKCIQRPX-UKTHLTGXSA-N
MW232.25 g/mol
LogP3.79
Rot. Bonds4

About [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate

[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate (PubChem CID 129203504) has the molecular formula C14H13FO2 and a molecular weight of 232.25 g/mol. Its IUPAC name is [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate.

Molecular Properties

Compound Name[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate
PubChem CID129203504
Molecular FormulaC14H13FO2
Molecular Weight232.25 g/mol
Exact Mass232.09
IUPAC Name[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate
SMILESC=C(/C=C(/F)C(=C)C)OC(=O)c1ccccc1
InChIInChI=1S/C14H13FO2/c1-10(2)13(15)9-11(3)17-14(16)12-7-5-4-6-8-12/h4-9H,1,3H2,2H3/b13-9+
InChIKeyJRLMQNDKCIQRPX-UKTHLTGXSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethenyl benzoate;2-methylprop-1-ene
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benzoyl benzoate;methylperoxymethane
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iron;2-oxopropanoyl benzoate
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benzoyl benzoate;benzoyl chloride
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(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
CID 70385266
(3Z)-5-methyl-4-phenylhexa-3,5-dien-2-one
CID 145260514
[(Z)-4-hydroxybut-2-en-2-yl] benzoate
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pent-1-en-2-yl benzoate
CID 13444592

Frequently Asked Questions

What is the IUPAC name of [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate?
The IUPAC name of [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate (CID 129203504) is [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate.
What is the SMILES notation for [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate?
The canonical SMILES for [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate is C=C(/C=C(/F)C(=C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate?
The InChIKey is JRLMQNDKCIQRPX-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H13FO2/c1-10(2)13(15)9-11(3)17-14(16)12-7-5-4-6-8-12/h4-9H,1,3H2,2H3/b13-9+.
What are the key properties of [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate?
[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate has a molecular weight of 232.25 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate is sourced from PubChem (CID 129203504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).