(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid

C13H14O2 — CID 19814193

IUPAC(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-9H,1-2H3,(H,14,15)/b8-7+
InChIKeyYMVUXKOLMPWMTM-BQYQJAHWSA-N
MW202.25 g/mol
LogP3.21
Rot. Bonds3

About (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid

(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 19814193) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
PubChem CID19814193
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-9H,1-2H3,(H,14,15)/b8-7+
InChIKeyYMVUXKOLMPWMTM-BQYQJAHWSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.21
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-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
(Z)-3-phenylprop-2-enoic acid
CID 5372954
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid (CID 19814193) is (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid is CC(C)=Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is YMVUXKOLMPWMTM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-9H,1-2H3,(H,14,15)/b8-7+.
What are the key properties of (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 19814193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).