(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid

C13H12O2 — CID 167069494

IUPAC(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid
SMILESC#CCc1c(C)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H12O2/c1-3-5-12-10(2)6-4-7-11(12)8-9-13(14)15/h1,4,6-9H,5H2,2H3,(H,14,15)/b9-8+
InChIKeyAQSFLVWKYAQADU-CMDGGOBGSA-N
MW200.24 g/mol
LogP2.27
Rot. Bonds3

About (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid

(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid (PubChem CID 167069494) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid
PubChem CID167069494
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid
SMILESC#CCc1c(C)cccc1/C=C/C(=O)O
InChIInChI=1S/C13H12O2/c1-3-5-12-10(2)6-4-7-11(12)8-9-13(14)15/h1,4,6-9H,5H2,2H3,(H,14,15)/b9-8+
InChIKeyAQSFLVWKYAQADU-CMDGGOBGSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-ethoxycarbonyl-2-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 134640761
3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
CID 67304949
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
CID 153427172
(E)-3-(3-ethoxy-2-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 43366626
(E)-3-[2-(bromomethyl)-3-cyanophenyl]prop-2-enoic acid
CID 118821337
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650079
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid (CID 167069494) is (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid is C#CCc1c(C)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid?
The InChIKey is AQSFLVWKYAQADU-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H12O2/c1-3-5-12-10(2)6-4-7-11(12)8-9-13(14)15/h1,4,6-9H,5H2,2H3,(H,14,15)/b9-8+.
What are the key properties of (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid?
(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid has a molecular weight of 200.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid is sourced from PubChem (CID 167069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).