3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid

C17H24O2 — CID 70015103

IUPAC3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid
SMILESCCc1cc(C(C)C)c(C=CC(=O)O)cc1C(C)C
InChIInChI=1S/C17H24O2/c1-6-13-9-16(12(4)5)14(7-8-17(18)19)10-15(13)11(2)3/h7-12H,6H2,1-5H3,(H,18,19)
InChIKeyKNSMBEOYVJIORX-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.59
Rot. Bonds5

About 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid

3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid (PubChem CID 70015103) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid
PubChem CID70015103
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid
SMILESCCc1cc(C(C)C)c(C=CC(=O)O)cc1C(C)C
InChIInChI=1S/C17H24O2/c1-6-13-9-16(12(4)5)14(7-8-17(18)19)10-15(13)11(2)3/h7-12H,6H2,1-5H3,(H,18,19)
InChIKeyKNSMBEOYVJIORX-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
CID 23037284
(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 57408263
3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 70102215
3-[2,4-di(propan-2-yl)phenyl]prop-2-enamide
CID 174971190
1-ethyl-2,3,4,5-tetra(propan-2-yl)benzene
CID 54148027
(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid
CID 12735591
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358
2-[(Z)-2-carboxyethenyl]-4-[(1S)-1-hydroxy-3-methylbutyl]-5-methoxyphenolate
CID 140642224
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid (CID 70015103) is 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid is CCc1cc(C(C)C)c(C=CC(=O)O)cc1C(C)C.
What is the InChIKey of 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is KNSMBEOYVJIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-6-13-9-16(12(4)5)14(7-8-17(18)19)10-15(13)11(2)3/h7-12H,6H2,1-5H3,(H,18,19).
What are the key properties of 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid?
3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 260.38 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70015103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).