3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid

C12H12O2 — CID 67304949

IUPAC3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
SMILESC=Cc1cccc(C)c1C=CC(=O)O
InChIInChI=1S/C12H12O2/c1-3-10-6-4-5-9(2)11(10)7-8-12(13)14/h3-8H,1H2,2H3,(H,13,14)
InChIKeyAPUQMTDJTGBSPC-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.74
Rot. Bonds3

About 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid

3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid (PubChem CID 67304949) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
PubChem CID67304949
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
SMILESC=Cc1cccc(C)c1C=CC(=O)O
InChIInChI=1S/C12H12O2/c1-3-10-6-4-5-9(2)11(10)7-8-12(13)14/h3-8H,1H2,2H3,(H,13,14)
InChIKeyAPUQMTDJTGBSPC-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.74
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

3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
(E)-3-[2-(2-ethenylphenyl)phenyl]prop-2-enoic acid
CID 68869387
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
1-[[2,3-bis(ethenyl)phenyl]-phenylphosphoryl]-2-ethenyl-3-methylbenzene
CID 145199166
(2-ethenyl-6-methylphenyl)methanimine
CID 156888236
(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid
CID 167069494
(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
CID 11814409
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
1,2-bis(ethenyl)-3-(2-methylphenyl)benzene
CID 143516768
(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one
CID 131241877

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid (CID 67304949) is 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid is C=Cc1cccc(C)c1C=CC(=O)O.
What is the InChIKey of 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid?
The InChIKey is APUQMTDJTGBSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-10-6-4-5-9(2)11(10)7-8-12(13)14/h3-8H,1H2,2H3,(H,13,14).
What are the key properties of 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid?
3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid has a molecular weight of 188.23 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 67304949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).