(2S)-2-benzyl-2-methylbut-3-enoic acid

C12H14O2 — CID 93234010

IUPAC(2S)-2-benzyl-2-methylbut-3-enoic acid
SMILESC=C[C@](C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O2/c1-3-12(2,11(13)14)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,13,14)/t12-/m1/s1
InChIKeyCVUXKGMBXIMRJH-GFCCVEGCSA-N
MW190.24 g/mol
LogP2.51
Rot. Bonds4

About (2S)-2-benzyl-2-methylbut-3-enoic acid

(2S)-2-benzyl-2-methylbut-3-enoic acid (PubChem CID 93234010) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (2S)-2-benzyl-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-methylbut-3-enoic acid
PubChem CID93234010
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(2S)-2-benzyl-2-methylbut-3-enoic acid
SMILESC=C[C@](C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O2/c1-3-12(2,11(13)14)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,13,14)/t12-/m1/s1
InChIKeyCVUXKGMBXIMRJH-GFCCVEGCSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.51
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-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639410
2-[(3-hydroxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639732
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
CID 22261491
2-amino-2-benzylbut-3-enoic acid
CID 10976314
S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate
CID 71500495
2-methyl-2-[(1-phenylpyrazol-3-yl)methyl]but-3-enoic acid
CID 102639719
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-methylbut-3-enoic acid?
The IUPAC name of (2S)-2-benzyl-2-methylbut-3-enoic acid (CID 93234010) is (2S)-2-benzyl-2-methylbut-3-enoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-methylbut-3-enoic acid?
The canonical SMILES for (2S)-2-benzyl-2-methylbut-3-enoic acid is C=C[C@](C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-2-methylbut-3-enoic acid?
The InChIKey is CVUXKGMBXIMRJH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-12(2,11(13)14)9-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H,13,14)/t12-/m1/s1.
What are the key properties of (2S)-2-benzyl-2-methylbut-3-enoic acid?
(2S)-2-benzyl-2-methylbut-3-enoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-methylbut-3-enoic acid is sourced from PubChem (CID 93234010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).