(E)-4,4-dimethyl-5-phenylpent-2-enoic acid

C13H16O2 — CID 22261491

IUPAC(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-13(2,9-8-12(14)15)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,14,15)/b9-8+
InChIKeyLZICXAVAEJHQSU-CMDGGOBGSA-N
MW204.27 g/mol
LogP2.90
Rot. Bonds4

About (E)-4,4-dimethyl-5-phenylpent-2-enoic acid

(E)-4,4-dimethyl-5-phenylpent-2-enoic acid (PubChem CID 22261491) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-4,4-dimethyl-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
PubChem CID22261491
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
SMILESCC(C)(/C=C/C(=O)O)Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-13(2,9-8-12(14)15)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,14,15)/b9-8+
InChIKeyLZICXAVAEJHQSU-CMDGGOBGSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10487473
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(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
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acetic acid;2-methyl-2,3-diphenylpropanal
CID 174946322
4,4,8,8-tetramethylundeca-2,9-dienedioic acid
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S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate
CID 71500495
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid
CID 69011240
but-2-enedioic acid;2-(4-methoxyphenyl)-1-phenylpropan-2-amine
CID 67712155
2-amino-N-(1,2-diphenylpropan-2-yl)acetamide;but-2-enedioic acid
CID 3088651

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-5-phenylpent-2-enoic acid?
The IUPAC name of (E)-4,4-dimethyl-5-phenylpent-2-enoic acid (CID 22261491) is (E)-4,4-dimethyl-5-phenylpent-2-enoic acid.
What is the SMILES notation for (E)-4,4-dimethyl-5-phenylpent-2-enoic acid?
The canonical SMILES for (E)-4,4-dimethyl-5-phenylpent-2-enoic acid is CC(C)(/C=C/C(=O)O)Cc1ccccc1.
What is the InChIKey of (E)-4,4-dimethyl-5-phenylpent-2-enoic acid?
The InChIKey is LZICXAVAEJHQSU-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16O2/c1-13(2,9-8-12(14)15)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,14,15)/b9-8+.
What are the key properties of (E)-4,4-dimethyl-5-phenylpent-2-enoic acid?
(E)-4,4-dimethyl-5-phenylpent-2-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-5-phenylpent-2-enoic acid is sourced from PubChem (CID 22261491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).