2-methyl-2-(3-methylphenyl)pent-4-enoic acid

C13H16O2 — CID 117049190

IUPAC2-methyl-2-(3-methylphenyl)pent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C13H16O2/c1-4-8-13(3,12(14)15)11-7-5-6-10(2)9-11/h4-7,9H,1,8H2,2-3H3,(H,14,15)
InChIKeyNAHYCJLQEJBLRX-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.91
Rot. Bonds4

About 2-methyl-2-(3-methylphenyl)pent-4-enoic acid

2-methyl-2-(3-methylphenyl)pent-4-enoic acid (PubChem CID 117049190) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-methyl-2-(3-methylphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methylphenyl)pent-4-enoic acid
PubChem CID117049190
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-methyl-2-(3-methylphenyl)pent-4-enoic acid
SMILESC=CCC(C)(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C13H16O2/c1-4-8-13(3,12(14)15)11-7-5-6-10(2)9-11/h4-7,9H,1,8H2,2-3H3,(H,14,15)
InChIKeyNAHYCJLQEJBLRX-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.91
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

2-methyl-2-(3-methylphenyl)but-3-enoic acid
CID 135375632
2-(4-hydroxyphenyl)-2-methylpent-4-enoic acid
CID 117049200
2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)pent-4-enoic acid
CID 117049182
(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid
CID 175973524
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid
CID 21347999
fluoro 2-methyl-2-phenylpent-4-enoate
CID 143008077
2-amino-2-(3-methylphenyl)butanoic acid
CID 83698226
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
CID 138579646
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile
CID 171078122

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylphenyl)pent-4-enoic acid?
The IUPAC name of 2-methyl-2-(3-methylphenyl)pent-4-enoic acid (CID 117049190) is 2-methyl-2-(3-methylphenyl)pent-4-enoic acid.
What is the SMILES notation for 2-methyl-2-(3-methylphenyl)pent-4-enoic acid?
The canonical SMILES for 2-methyl-2-(3-methylphenyl)pent-4-enoic acid is C=CCC(C)(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-methyl-2-(3-methylphenyl)pent-4-enoic acid?
The InChIKey is NAHYCJLQEJBLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-8-13(3,12(14)15)11-7-5-6-10(2)9-11/h4-7,9H,1,8H2,2-3H3,(H,14,15).
What are the key properties of 2-methyl-2-(3-methylphenyl)pent-4-enoic acid?
2-methyl-2-(3-methylphenyl)pent-4-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 2.91, 4 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)pent-4-enoic acid is sourced from PubChem (CID 117049190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).