(2S,3S)-2-benzyl-3-methylpent-4-enoic acid

C13H16O2 — CID 101105346

IUPAC(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
SMILESC=C[C@H](C)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O2/c1-3-10(2)12(13(14)15)9-11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3,(H,14,15)/t10-,12-/m0/s1
InChIKeyMACQUMZEJYUYRC-JQWIXIFHSA-N
MW204.27 g/mol
LogP2.75
Rot. Bonds5

About (2S,3S)-2-benzyl-3-methylpent-4-enoic acid

(2S,3S)-2-benzyl-3-methylpent-4-enoic acid (PubChem CID 101105346) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
PubChem CID101105346
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
SMILESC=C[C@H](C)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O2/c1-3-10(2)12(13(14)15)9-11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3,(H,14,15)/t10-,12-/m0/s1
InChIKeyMACQUMZEJYUYRC-JQWIXIFHSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.75
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

(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726
2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
2-benzyl-3-iodobutanedioic acid
CID 18967028
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
2-benzyl-3-sulfanylpentanoic acid
CID 22648793
(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
formic acid;2-methylpropylbenzene
CID 162001374
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-methylpent-4-enoic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-methylpent-4-enoic acid (CID 101105346) is (2S,3S)-2-benzyl-3-methylpent-4-enoic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-methylpent-4-enoic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-methylpent-4-enoic acid is C=C[C@H](C)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-3-methylpent-4-enoic acid?
The InChIKey is MACQUMZEJYUYRC-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-10(2)12(13(14)15)9-11-7-5-4-6-8-11/h3-8,10,12H,1,9H2,2H3,(H,14,15)/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-3-methylpent-4-enoic acid?
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-methylpent-4-enoic acid is sourced from PubChem (CID 101105346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).