2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid

C32H34O6 — CID 67453171

IUPAC2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid
SMILESC=C(CCc1ccccc1)C(=O)O.CC(=Cc1ccc(C)cc1)C(=O)O.CC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/2C11H12O2.C10H10O2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13;1-9(11(12)13)7-8-10-5-3-2-4-6-10;1-8(10(11)12)7-9-5-3-2-4-6-9/h3-7H,1-2H3,(H,12,13);2-6H,1,7-8H2,(H,12,13);2-7H,1H3,(H,11,12)
InChIKeyPYRIVRCTQGHMLB-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.92
Rot. Bonds8

About 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid

2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid (PubChem CID 67453171) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid
PubChem CID67453171
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid
SMILESC=C(CCc1ccccc1)C(=O)O.CC(=Cc1ccc(C)cc1)C(=O)O.CC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/2C11H12O2.C10H10O2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13;1-9(11(12)13)7-8-10-5-3-2-4-6-10;1-8(10(11)12)7-9-5-3-2-4-6-9/h3-7H,1-2H3,(H,12,13);2-6H,1,7-8H2,(H,12,13);2-7H,1H3,(H,11,12)
InChIKeyPYRIVRCTQGHMLB-UHFFFAOYSA-N
XLogP6.92
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
CID 101412712
5-methyl-2-methylidene-6-phenylhex-5-enoic acid
CID 67161387
3-cyclohexyl-2-methylprop-2-enoic acid;2-methylidene-4-phenylbutanoic acid
CID 70354628
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
4-methylidene-6-phenylhexan-3-one
CID 13485260
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
(E)-2-methyl-3-(4-phenylmethoxycarbonylphenyl)prop-2-enoic acid
CID 10447264
2-methylidene-12-phenyldodecanoic acid
CID 54253232
(E)-3-(3-ethylphenyl)-2-methylprop-2-enoic acid
CID 135263218
(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
CID 157241211

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid?
The IUPAC name of 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid (CID 67453171) is 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid is C=C(CCc1ccccc1)C(=O)O.CC(=Cc1ccc(C)cc1)C(=O)O.CC(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid?
The InChIKey is PYRIVRCTQGHMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O2.C10H10O2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13;1-9(11(12)13)7-8-10-5-3-2-4-6-10;1-8(10(11)12)7-9-5-3-2-4-6-9/h3-7H,1-2H3,(H,12,13);2-6H,1,7-8H2,(H,12,13);2-7H,1H3,(H,11,12).
What are the key properties of 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid?
2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid has a molecular weight of 514.62 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 67453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).