(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid

C14H18O2 — CID 140911075

IUPAC(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
SMILESC/C(Cc1ccccc1)=C(\C(=O)O)C(C)C
InChIInChI=1S/C14H18O2/c1-10(2)13(14(15)16)11(3)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,15,16)/b13-11+
InChIKeyKWHYMPJKOXRTCO-ACCUITESSA-N
MW218.30 g/mol
LogP3.29
Rot. Bonds4

About (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid

(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid (PubChem CID 140911075) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
PubChem CID140911075
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid
SMILESC/C(Cc1ccccc1)=C(\C(=O)O)C(C)C
InChIInChI=1S/C14H18O2/c1-10(2)13(14(15)16)11(3)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,15,16)/b13-11+
InChIKeyKWHYMPJKOXRTCO-ACCUITESSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.29
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

(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
benzene;1-phenylpropan-2-one
CID 21430852
2,3-dimethyl-4-phenylbut-2-enamide
CID 151107592
oxalic acid;1-phenylpropan-2-ol
CID 162336088
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
3-(2-benzylphenyl)-2-oxobutanoic acid
CID 70588375
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
1-bromoethyl 2-phenylacetate
CID 22386448
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-4-phenylbut-2-enoic acid
CID 173391999
hydroxy-dioxido-(2-phenylacetyl)phosphanium
CID 136773120

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid (CID 140911075) is (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid is C/C(Cc1ccccc1)=C(\C(=O)O)C(C)C.
What is the InChIKey of (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid?
The InChIKey is KWHYMPJKOXRTCO-ACCUITESSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(2)13(14(15)16)11(3)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,15,16)/b13-11+.
What are the key properties of (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid?
(E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-phenyl-2-propan-2-ylbut-2-enoic acid is sourced from PubChem (CID 140911075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).