(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid

C14H17FO2 — CID 82049175

IUPAC(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H17FO2/c1-3-4-5-11(9-14(16)17)12-6-7-13(15)10(2)8-12/h6-9H,3-5H2,1-2H3,(H,16,17)/b11-9+
InChIKeyDSVGAORKGBTNEF-PKNBQFBNSA-N
MW236.29 g/mol
LogP3.79
Rot. Bonds5

About (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid

(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid (PubChem CID 82049175) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid
PubChem CID82049175
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H17FO2/c1-3-4-5-11(9-14(16)17)12-6-7-13(15)10(2)8-12/h6-9H,3-5H2,1-2H3,(H,16,17)/b11-9+
InChIKeyDSVGAORKGBTNEF-PKNBQFBNSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid?
The IUPAC name of (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid (CID 82049175) is (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid is CCCC/C(=C\C(=O)O)c1ccc(F)c(C)c1.
What is the InChIKey of (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid?
The InChIKey is DSVGAORKGBTNEF-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H17FO2/c1-3-4-5-11(9-14(16)17)12-6-7-13(15)10(2)8-12/h6-9H,3-5H2,1-2H3,(H,16,17)/b11-9+.
What are the key properties of (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid?
(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid has a molecular weight of 236.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid is sourced from PubChem (CID 82049175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).