2-ethyl-3-methyl-4-phenylbut-2-enoic acid

C13H16O2 — CID 151965937

IUPAC2-ethyl-3-methyl-4-phenylbut-2-enoic acid
SMILESCCC(C(=O)O)=C(C)Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-12(13(14)15)10(2)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyTZQUEQJZLDCSTP-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.04
Rot. Bonds4

About 2-ethyl-3-methyl-4-phenylbut-2-enoic acid

2-ethyl-3-methyl-4-phenylbut-2-enoic acid (PubChem CID 151965937) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-ethyl-3-methyl-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-3-methyl-4-phenylbut-2-enoic acid
PubChem CID151965937
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-ethyl-3-methyl-4-phenylbut-2-enoic acid
SMILESCCC(C(=O)O)=C(C)Cc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-12(13(14)15)10(2)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyTZQUEQJZLDCSTP-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

benzene;1-phenylpropan-2-one
CID 21430852
3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 68538540
CID 66648455
CID 66648455
(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
CID 140911075
2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
CID 66648835
2,3-dimethyl-4-phenylbut-2-enamide
CID 151107592
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
(2-phenylacetyl) propanoate
CID 91029268
2-phenyl-1-triethylsilylethanone
CID 14938850
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-4-phenylbut-2-enoic acid?
The IUPAC name of 2-ethyl-3-methyl-4-phenylbut-2-enoic acid (CID 151965937) is 2-ethyl-3-methyl-4-phenylbut-2-enoic acid.
What is the SMILES notation for 2-ethyl-3-methyl-4-phenylbut-2-enoic acid?
The canonical SMILES for 2-ethyl-3-methyl-4-phenylbut-2-enoic acid is CCC(C(=O)O)=C(C)Cc1ccccc1.
What is the InChIKey of 2-ethyl-3-methyl-4-phenylbut-2-enoic acid?
The InChIKey is TZQUEQJZLDCSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-12(13(14)15)10(2)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-3-methyl-4-phenylbut-2-enoic acid?
2-ethyl-3-methyl-4-phenylbut-2-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-4-phenylbut-2-enoic acid is sourced from PubChem (CID 151965937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).