3-hydroxy-2-methylidene-4-phenylpentanoic acid

C12H14O3 — CID 15082521

IUPAC3-hydroxy-2-methylidene-4-phenylpentanoic acid
SMILESC=C(C(=O)O)C(O)C(C)c1ccccc1
InChIInChI=1S/C12H14O3/c1-8(10-6-4-3-5-7-10)11(13)9(2)12(14)15/h3-8,11,13H,2H2,1H3,(H,14,15)
InChIKeyDQYVBUBXWPLWIL-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.79
Rot. Bonds4

About 3-hydroxy-2-methylidene-4-phenylpentanoic acid

3-hydroxy-2-methylidene-4-phenylpentanoic acid (PubChem CID 15082521) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-hydroxy-2-methylidene-4-phenylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methylidene-4-phenylpentanoic acid
PubChem CID15082521
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-hydroxy-2-methylidene-4-phenylpentanoic acid
SMILESC=C(C(=O)O)C(O)C(C)c1ccccc1
InChIInChI=1S/C12H14O3/c1-8(10-6-4-3-5-7-10)11(13)9(2)12(14)15/h3-8,11,13H,2H2,1H3,(H,14,15)
InChIKeyDQYVBUBXWPLWIL-UHFFFAOYSA-N
XLogP1.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.79
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

methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
CID 10036404
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
2-[iodo(phenyl)methyl]prop-2-enoic acid
CID 20574614
2-methylidene-3-phenylbutanedioic acid
CID 22013183
(2S)-3-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139804
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
2-methyl-3-phenylbutanoic acid
CID 29759
benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
CID 122219133
(1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate
CID 126796604
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidene-4-phenylpentanoic acid?
The IUPAC name of 3-hydroxy-2-methylidene-4-phenylpentanoic acid (CID 15082521) is 3-hydroxy-2-methylidene-4-phenylpentanoic acid.
What is the SMILES notation for 3-hydroxy-2-methylidene-4-phenylpentanoic acid?
The canonical SMILES for 3-hydroxy-2-methylidene-4-phenylpentanoic acid is C=C(C(=O)O)C(O)C(C)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-methylidene-4-phenylpentanoic acid?
The InChIKey is DQYVBUBXWPLWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(10-6-4-3-5-7-10)11(13)9(2)12(14)15/h3-8,11,13H,2H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-2-methylidene-4-phenylpentanoic acid?
3-hydroxy-2-methylidene-4-phenylpentanoic acid has a molecular weight of 206.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidene-4-phenylpentanoic acid is sourced from PubChem (CID 15082521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).