2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid

C13H14O5 — CID 90238430

IUPAC2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid
SMILESC=C(Cc1ccccc1)C(=O)OC(C)(O)C(=O)O
InChIInChI=1S/C13H14O5/c1-9(8-10-6-4-3-5-7-10)11(14)18-13(2,17)12(15)16/h3-7,17H,1,8H2,2H3,(H,15,16)
InChIKeyDQBMRYCEQGASQH-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.12
Rot. Bonds5

About 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid

2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid (PubChem CID 90238430) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid
PubChem CID90238430
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid
SMILESC=C(Cc1ccccc1)C(=O)OC(C)(O)C(=O)O
InChIInChI=1S/C13H14O5/c1-9(8-10-6-4-3-5-7-10)11(14)18-13(2,17)12(15)16/h3-7,17H,1,8H2,2H3,(H,15,16)
InChIKeyDQBMRYCEQGASQH-UHFFFAOYSA-N
XLogP1.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzylprop-2-enoate
CID 575761
methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
CID 174801501
2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
CID 11948255
2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate
CID 175543990
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
CID 174894850
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
2-benzyl-N,N-dimethylprop-2-enamide
CID 67100318
1-prop-2-enoxyethyl 2-benzylprop-2-enoate
CID 170169026
(1-acetylcyclohexyl) 2-benzylprop-2-enoate
CID 90844042
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid?
The IUPAC name of 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid (CID 90238430) is 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid.
What is the SMILES notation for 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid?
The canonical SMILES for 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid is C=C(Cc1ccccc1)C(=O)OC(C)(O)C(=O)O.
What is the InChIKey of 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid?
The InChIKey is DQBMRYCEQGASQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-9(8-10-6-4-3-5-7-10)11(14)18-13(2,17)12(15)16/h3-7,17H,1,8H2,2H3,(H,15,16).
What are the key properties of 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid?
2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylprop-2-enoyloxy)-2-hydroxypropanoic acid is sourced from PubChem (CID 90238430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).