3-benzyl-5-hydroxypent-2-enoic acid

C12H14O3 — CID 174869907

IUPAC3-benzyl-5-hydroxypent-2-enoic acid
SMILESO=C(O)C=C(CCO)Cc1ccccc1
InChIInChI=1S/C12H14O3/c13-7-6-11(9-12(14)15)8-10-4-2-1-3-5-10/h1-5,9,13H,6-8H2,(H,14,15)
InChIKeyUGXYWIHJWCKKLU-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.62
Rot. Bonds5

About 3-benzyl-5-hydroxypent-2-enoic acid

3-benzyl-5-hydroxypent-2-enoic acid (PubChem CID 174869907) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-benzyl-5-hydroxypent-2-enoic acid.

Molecular Properties

Compound Name3-benzyl-5-hydroxypent-2-enoic acid
PubChem CID174869907
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-benzyl-5-hydroxypent-2-enoic acid
SMILESO=C(O)C=C(CCO)Cc1ccccc1
InChIInChI=1S/C12H14O3/c13-7-6-11(9-12(14)15)8-10-4-2-1-3-5-10/h1-5,9,13H,6-8H2,(H,14,15)
InChIKeyUGXYWIHJWCKKLU-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)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid
CID 68536678
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
3-benzylbut-3-en-1-ol
CID 22764430
S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate
CID 139896881
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
1,3-diphenyl(213C)propan-2-one
CID 100945080
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
3-benzylpent-3-enoic acid;ethane
CID 90707925
2-phenylacetic acid;silver
CID 50912513
tris(2-phenylacetic acid);rhodium
CID 11168112

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-hydroxypent-2-enoic acid?
The IUPAC name of 3-benzyl-5-hydroxypent-2-enoic acid (CID 174869907) is 3-benzyl-5-hydroxypent-2-enoic acid.
What is the SMILES notation for 3-benzyl-5-hydroxypent-2-enoic acid?
The canonical SMILES for 3-benzyl-5-hydroxypent-2-enoic acid is O=C(O)C=C(CCO)Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-hydroxypent-2-enoic acid?
The InChIKey is UGXYWIHJWCKKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-7-6-11(9-12(14)15)8-10-4-2-1-3-5-10/h1-5,9,13H,6-8H2,(H,14,15).
What are the key properties of 3-benzyl-5-hydroxypent-2-enoic acid?
3-benzyl-5-hydroxypent-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 3-benzyl-5-hydroxypent-2-enoic acid is sourced from PubChem (CID 174869907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).