2-methyl-2-(3-methylphenyl)but-3-enoic acid

C12H14O2 — CID 135375632

IUPAC2-methyl-2-(3-methylphenyl)but-3-enoic acid
SMILESC=CC(C)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H14O2/c1-4-12(3,11(13)14)10-7-5-6-9(2)8-10/h4-8H,1H2,2-3H3,(H,13,14)
InChIKeyZXSISLMYMKJCSY-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.52
Rot. Bonds3

About 2-methyl-2-(3-methylphenyl)but-3-enoic acid

2-methyl-2-(3-methylphenyl)but-3-enoic acid (PubChem CID 135375632) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-methyl-2-(3-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylphenyl)but-3-enoic acid
PubChem CID135375632
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-methyl-2-(3-methylphenyl)but-3-enoic acid
SMILESC=CC(C)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C12H14O2/c1-4-12(3,11(13)14)10-7-5-6-9(2)8-10/h4-8H,1H2,2-3H3,(H,13,14)
InChIKeyZXSISLMYMKJCSY-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid
CID 175973524
2-methyl-2-(3-methylphenyl)pent-4-enoic acid
CID 117049190
1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
CID 138579646
1-(1,1-dichloroprop-2-enyl)-3-methylbenzene
CID 582368
2-amino-2-(3-methylphenyl)butanoic acid
CID 83698226
ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid
CID 142877351
[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
CID 139891616
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
2-[(2-methylcyclopropyl)amino]-2-(3-methylphenyl)propanoic acid
CID 115002847
4-(methylamino)-N-[2-(3-methylphenyl)propan-2-yl]butanamide
CID 119795625

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylphenyl)but-3-enoic acid?
The IUPAC name of 2-methyl-2-(3-methylphenyl)but-3-enoic acid (CID 135375632) is 2-methyl-2-(3-methylphenyl)but-3-enoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylphenyl)but-3-enoic acid?
The canonical SMILES for 2-methyl-2-(3-methylphenyl)but-3-enoic acid is C=CC(C)(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-methyl-2-(3-methylphenyl)but-3-enoic acid?
The InChIKey is ZXSISLMYMKJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-4-12(3,11(13)14)10-7-5-6-9(2)8-10/h4-8H,1H2,2-3H3,(H,13,14).
What are the key properties of 2-methyl-2-(3-methylphenyl)but-3-enoic acid?
2-methyl-2-(3-methylphenyl)but-3-enoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 135375632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).