2-benzyl-2-hydroxybutanedioate

C11H10O5-2 — CID 22915920

IUPAC2-benzyl-2-hydroxybutanedioate
SMILESO=C([O-])CC(O)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2
InChIKeyZNAJIKYTBCGAQQ-UHFFFAOYSA-L
MW222.20 g/mol
LogP-2.15
Rot. Bonds5

About 2-benzyl-2-hydroxybutanedioate

2-benzyl-2-hydroxybutanedioate (PubChem CID 22915920) has the molecular formula C11H10O5-2 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-benzyl-2-hydroxybutanedioate.

Molecular Properties

Compound Name2-benzyl-2-hydroxybutanedioate
PubChem CID22915920
Molecular FormulaC11H10O5-2
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-benzyl-2-hydroxybutanedioate
SMILESO=C([O-])CC(O)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2
InChIKeyZNAJIKYTBCGAQQ-UHFFFAOYSA-L
XLogP-2.15
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(+-)-3-Phenyllactic acid
CID 3848
3-Phenyllactic acid, (S)-
CID 444718
Phenylsuccinic acid
CID 95459
Phenylmalonic acid
CID 75791
(R)-3-phenyllactic acid
CID 643327
Benzylsuccinic acid
CID 3858
(R)-2-Benzylsuccinic acid
CID 444797
(S)-2-benzylsuccinic acid
CID 446168
2,3-Dihydroxy-3-phenylpropanoic acid
CID 265740
PF-06649298
CID 127029348
Eucomic Acid
CID 23757219
1-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 9931928

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-hydroxybutanedioate?
The IUPAC name of 2-benzyl-2-hydroxybutanedioate (CID 22915920) is 2-benzyl-2-hydroxybutanedioate.
What is the SMILES notation for 2-benzyl-2-hydroxybutanedioate?
The canonical SMILES for 2-benzyl-2-hydroxybutanedioate is O=C([O-])CC(O)(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-benzyl-2-hydroxybutanedioate?
The InChIKey is ZNAJIKYTBCGAQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2.
What are the key properties of 2-benzyl-2-hydroxybutanedioate?
2-benzyl-2-hydroxybutanedioate has a molecular weight of 222.20 g/mol, XLogP of -2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-hydroxybutanedioate is sourced from PubChem (CID 22915920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).