2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid

C20H22O4 — CID 157160595

IUPAC2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid
SMILESC=C(Cc1ccccc1)C(=O)O.C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2.C10H10O2/c2*1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12);2-6H,1,7H2,(H,11,12)/t8-;/m1./s1
InChIKeyAMICGHWONUSASD-DDWIOCJRSA-N
MW326.39 g/mol
LogP3.82
Rot. Bonds6

About 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid

2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid (PubChem CID 157160595) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid
PubChem CID157160595
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid
SMILESC=C(Cc1ccccc1)C(=O)O.C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2.C10H10O2/c2*1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12);2-6H,1,7H2,(H,11,12)/t8-;/m1./s1
InChIKeyAMICGHWONUSASD-DDWIOCJRSA-N
XLogP3.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid
CID 54496250
oxalic acid;1-phenylpropan-2-ol
CID 162336088
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
CID 20537348
CID 20537348
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
4-hydroxy-2-methyl-5-phenylpentanoic acid
CID 57472998
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
[(2S)-2-methyl-3-methylidenepentyl]benzene
CID 173484600

Frequently Asked Questions

What is the IUPAC name of 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid (CID 157160595) is 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid is C=C(Cc1ccccc1)C(=O)O.C[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid?
The InChIKey is AMICGHWONUSASD-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H12O2.C10H10O2/c2*1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12);2-6H,1,7H2,(H,11,12)/t8-;/m1./s1.
What are the key properties of 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid?
2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid has a molecular weight of 326.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylprop-2-enoic acid;(2R)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 157160595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).