butanoic acid;2-hydroxy-1-phenylethanone

C12H16O4 — CID 175969128

IUPACbutanoic acid;2-hydroxy-1-phenylethanone
SMILESCCCC(=O)O.O=C(CO)c1ccccc1
InChIInChI=1S/C8H8O2.C4H8O2/c9-6-8(10)7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5,9H,6H2;2-3H2,1H3,(H,5,6)
InChIKeyMNJVOMIPATZEJM-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.73
Rot. Bonds4

About butanoic acid;2-hydroxy-1-phenylethanone

butanoic acid;2-hydroxy-1-phenylethanone (PubChem CID 175969128) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is butanoic acid;2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Namebutanoic acid;2-hydroxy-1-phenylethanone
PubChem CID175969128
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namebutanoic acid;2-hydroxy-1-phenylethanone
SMILESCCCC(=O)O.O=C(CO)c1ccccc1
InChIInChI=1S/C8H8O2.C4H8O2/c9-6-8(10)7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5,9H,6H2;2-3H2,1H3,(H,5,6)
InChIKeyMNJVOMIPATZEJM-UHFFFAOYSA-N
XLogP1.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzene;2-hydroxy-1-phenylethanone
CID 174663024
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
1-phenylbutan-1-one
CID 10315
azane;2-hydroxy-1-phenylethanone
CID 161228887
1-phenylbutan-1-one;hydrobromide
CID 139638507
methanethiol;1-phenylbutan-1-one
CID 143799522
butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid
CID 67825898
ethane;1-phenylpentan-1-one
CID 143728184
CID 173460616
CID 173460616
1-phenyl(111C)propan-1-one
CID 11159350
2-hydroxy-1-phenylethanone;2-methylpropane-1,2-diamine
CID 159852877
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-hydroxy-1-phenylethanone?
The IUPAC name of butanoic acid;2-hydroxy-1-phenylethanone (CID 175969128) is butanoic acid;2-hydroxy-1-phenylethanone.
What is the SMILES notation for butanoic acid;2-hydroxy-1-phenylethanone?
The canonical SMILES for butanoic acid;2-hydroxy-1-phenylethanone is CCCC(=O)O.O=C(CO)c1ccccc1.
What is the InChIKey of butanoic acid;2-hydroxy-1-phenylethanone?
The InChIKey is MNJVOMIPATZEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C4H8O2/c9-6-8(10)7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5,9H,6H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-hydroxy-1-phenylethanone?
butanoic acid;2-hydroxy-1-phenylethanone has a molecular weight of 224.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-hydroxy-1-phenylethanone is sourced from PubChem (CID 175969128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).