oxalic acid;1-phenylpropan-2-ol

C11H14O5 — CID 162336088

IUPACoxalic acid;1-phenylpropan-2-ol
SMILESCC(O)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C9H12O.C2H2O4/c1-8(10)7-9-5-3-2-4-6-9;3-1(4)2(5)6/h2-6,8,10H,7H2,1H3;(H,3,4)(H,5,6)
InChIKeyBSAAGPIXKHWFAM-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds2

About oxalic acid;1-phenylpropan-2-ol

oxalic acid;1-phenylpropan-2-ol (PubChem CID 162336088) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is oxalic acid;1-phenylpropan-2-ol.

Molecular Properties

Compound Nameoxalic acid;1-phenylpropan-2-ol
PubChem CID162336088
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameoxalic acid;1-phenylpropan-2-ol
SMILESCC(O)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C9H12O.C2H2O4/c1-8(10)7-9-5-3-2-4-6-9;3-1(4)2(5)6/h2-6,8,10H,7H2,1H3;(H,3,4)(H,5,6)
InChIKeyBSAAGPIXKHWFAM-UHFFFAOYSA-N
XLogP0.77
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze oxalic acid;1-phenylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;1-phenylpropan-2-ol
CID 175039142
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
benzyl-[4-(2-hydroxypropyl)phenyl]-diphenylphosphanium bromide
CID 18000285
CID 20537348
CID 20537348
2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
1-[4-(benzenesulfonylmethyl)phenyl]propan-2-ol
CID 174823491

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-phenylpropan-2-ol?
The IUPAC name of oxalic acid;1-phenylpropan-2-ol (CID 162336088) is oxalic acid;1-phenylpropan-2-ol.
What is the SMILES notation for oxalic acid;1-phenylpropan-2-ol?
The canonical SMILES for oxalic acid;1-phenylpropan-2-ol is CC(O)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-phenylpropan-2-ol?
The InChIKey is BSAAGPIXKHWFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C2H2O4/c1-8(10)7-9-5-3-2-4-6-9;3-1(4)2(5)6/h2-6,8,10H,7H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-phenylpropan-2-ol?
oxalic acid;1-phenylpropan-2-ol has a molecular weight of 226.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-phenylpropan-2-ol is sourced from PubChem (CID 162336088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).