(3S)-3-phenylpent-4-enoic acid

C11H12O2 — CID 92981953

IUPAC(3S)-3-phenylpent-4-enoic acid
SMILESC=C[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,12,13)/t9-/m1/s1
InChIKeyQENLDXDXWGMLMN-SECBINFHSA-N
MW176.21 g/mol
LogP2.43
Rot. Bonds4

About (3S)-3-phenylpent-4-enoic acid

(3S)-3-phenylpent-4-enoic acid (PubChem CID 92981953) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (3S)-3-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-phenylpent-4-enoic acid
PubChem CID92981953
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(3S)-3-phenylpent-4-enoic acid
SMILESC=C[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,12,13)/t9-/m1/s1
InChIKeyQENLDXDXWGMLMN-SECBINFHSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.43
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

(3S)-3-(4-fluorophenyl)pent-4-enoic acid
CID 124635167
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid
CID 138014405
6-phenyloct-7-enoic acid
CID 118941596
2-[butan-2-yl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120529846
4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid
CID 120519395
4-phenylhex-5-enoate
CID 140706037
3-[2-methylpropyl(3-phenylpent-4-enoyl)amino]propanoic acid
CID 120516356
(3R)-1-(cyclohexen-1-yl)-3-phenylpent-4-en-1-one
CID 134966270
2-[2-methoxyethyl(3-phenylpent-4-enoyl)amino]acetic acid
CID 120516172
methyl 3-[[(3S)-3-phenylpent-4-enoyl]amino]propanoate
CID 124572872
2-phenylbut-3-en-1-amine;hydrochloride
CID 23037991

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylpent-4-enoic acid?
The IUPAC name of (3S)-3-phenylpent-4-enoic acid (CID 92981953) is (3S)-3-phenylpent-4-enoic acid.
What is the SMILES notation for (3S)-3-phenylpent-4-enoic acid?
The canonical SMILES for (3S)-3-phenylpent-4-enoic acid is C=C[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-phenylpent-4-enoic acid?
The InChIKey is QENLDXDXWGMLMN-SECBINFHSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,12,13)/t9-/m1/s1.
What are the key properties of (3S)-3-phenylpent-4-enoic acid?
(3S)-3-phenylpent-4-enoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylpent-4-enoic acid is sourced from PubChem (CID 92981953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).