3-(2,5-diethylphenyl)prop-2-enoic acid

C13H16O2 — CID 73455983

IUPAC3-(2,5-diethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(CC)c(C=CC(=O)O)c1
InChIInChI=1S/C13H16O2/c1-3-10-5-6-11(4-2)12(9-10)7-8-13(14)15/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKeyJDCDDOJENNGJLI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.91
Rot. Bonds4

About 3-(2,5-diethylphenyl)prop-2-enoic acid

3-(2,5-diethylphenyl)prop-2-enoic acid (PubChem CID 73455983) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(2,5-diethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,5-diethylphenyl)prop-2-enoic acid
PubChem CID73455983
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-(2,5-diethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(CC)c(C=CC(=O)O)c1
InChIInChI=1S/C13H16O2/c1-3-10-5-6-11(4-2)12(9-10)7-8-13(14)15/h5-9H,3-4H2,1-2H3,(H,14,15)
InChIKeyJDCDDOJENNGJLI-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.91
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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Related Compounds

(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 57408263
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
3-[3-[(E)-2-carboxyethenyl]-4-methylphenyl]propanoic acid
CID 134628608
3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid
CID 70015103
2-[(2,5-diethylphenyl)methylidene]propanedinitrile
CID 50887123
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid
CID 134617122
(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
CID 76847871
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,5-diethylphenyl)prop-2-enoic acid (CID 73455983) is 3-(2,5-diethylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,5-diethylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,5-diethylphenyl)prop-2-enoic acid is CCc1ccc(CC)c(C=CC(=O)O)c1.
What is the InChIKey of 3-(2,5-diethylphenyl)prop-2-enoic acid?
The InChIKey is JDCDDOJENNGJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-10-5-6-11(4-2)12(9-10)7-8-13(14)15/h5-9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,5-diethylphenyl)prop-2-enoic acid?
3-(2,5-diethylphenyl)prop-2-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 73455983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).