(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid

C13H14O2 — CID 13110783

IUPAC(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
SMILESC=CC(C)(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H14O2/c1-3-13(2,12(14)15)10-9-11-7-5-4-6-8-11/h3-10H,1H2,2H3,(H,14,15)/b10-9+
InChIKeyQRXIRSPWQMFAND-MDZDMXLPSA-N
MW202.25 g/mol
LogP2.98
Rot. Bonds4

About (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid

(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid (PubChem CID 13110783) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
PubChem CID13110783
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
SMILESC=CC(C)(/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H14O2/c1-3-13(2,12(14)15)10-9-11-7-5-4-6-8-11/h3-10H,1H2,2H3,(H,14,15)/b10-9+
InChIKeyQRXIRSPWQMFAND-MDZDMXLPSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.98
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-ethenyl-2-methylbut-3-enoic acid
CID 54134435
2,2-diformyl-4-phenylbut-3-enoic acid
CID 87164752
3,3-dimethylbut-1-enylbenzene;2-methylidenebutanoic acid
CID 122506202
acetic acid;stilbene
CID 172803728
(E)-4-phenyl-2-trimethylsilylbut-3-en-2-ol
CID 102406299
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
(Z)-3-methyl-1-phenylpent-1-en-3-ol
CID 20841410
(1E)-4-methyl-1-phenyl-4-(2-phenylethyl)hexa-1,5-dien-3-one
CID 146161944
[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
CID 101235920
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
(E)-1-dimethylphosphoryl-1,3-diphenylprop-2-en-1-ol
CID 13196807

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid (CID 13110783) is (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid is C=CC(C)(/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid?
The InChIKey is QRXIRSPWQMFAND-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-13(2,12(14)15)10-9-11-7-5-4-6-8-11/h3-10H,1H2,2H3,(H,14,15)/b10-9+.
What are the key properties of (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid?
(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid is sourced from PubChem (CID 13110783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).