2-(hydroxymethyl)-5-phenylpent-2-enoic acid

C12H14O3 — CID 70470886

IUPAC2-(hydroxymethyl)-5-phenylpent-2-enoic acid
SMILESO=C(O)C(=CCCc1ccccc1)CO
InChIInChI=1S/C12H14O3/c13-9-11(12(14)15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8,13H,4,7,9H2,(H,14,15)
InChIKeySOLLCWULFZDMHB-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.62
Rot. Bonds5

About 2-(hydroxymethyl)-5-phenylpent-2-enoic acid

2-(hydroxymethyl)-5-phenylpent-2-enoic acid (PubChem CID 70470886) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-phenylpent-2-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-phenylpent-2-enoic acid
PubChem CID70470886
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(hydroxymethyl)-5-phenylpent-2-enoic acid
SMILESO=C(O)C(=CCCc1ccccc1)CO
InChIInChI=1S/C12H14O3/c13-9-11(12(14)15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8,13H,4,7,9H2,(H,14,15)
InChIKeySOLLCWULFZDMHB-UHFFFAOYSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
methyl (Z)-2-[[[(Z)-2-methoxycarbonyl-5-phenylpent-2-enyl]disulfanyl]methyl]-5-phenylpent-2-enoate
CID 11984275
5-hydroxy-2-(2-phenylethylidene)pentanoic acid
CID 70540857
(2Z)-2-pentylidene-8-phenyloctanamide
CID 118453451
4-methyl-7-phenylhept-4-en-1-ol
CID 71353866
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
4-phenylbutylbenzene
CID 141301927
(4-bromo-4-fluorobut-3-enyl)benzene
CID 71421113
4-chloropent-3-enylbenzene
CID 71383765
[(E)-1-chloro-4-phenylbut-1-enyl]benzene
CID 22020271
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
1,9-diphenylnonan-5-one
CID 23467830

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-phenylpent-2-enoic acid?
The IUPAC name of 2-(hydroxymethyl)-5-phenylpent-2-enoic acid (CID 70470886) is 2-(hydroxymethyl)-5-phenylpent-2-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-5-phenylpent-2-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)-5-phenylpent-2-enoic acid is O=C(O)C(=CCCc1ccccc1)CO.
What is the InChIKey of 2-(hydroxymethyl)-5-phenylpent-2-enoic acid?
The InChIKey is SOLLCWULFZDMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-9-11(12(14)15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,8,13H,4,7,9H2,(H,14,15).
What are the key properties of 2-(hydroxymethyl)-5-phenylpent-2-enoic acid?
2-(hydroxymethyl)-5-phenylpent-2-enoic acid has a molecular weight of 206.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-phenylpent-2-enoic acid is sourced from PubChem (CID 70470886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).