3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid

C12H14O6 — CID 174675911

IUPAC3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid
SMILESCC(OC(=O)c1cccc(C(=O)O)c1)C(C)(O)O
InChIInChI=1S/C12H14O6/c1-7(12(2,16)17)18-11(15)9-5-3-4-8(6-9)10(13)14/h3-7,16-17H,1-2H3,(H,13,14)
InChIKeyOIYYXZBRNJEDSE-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.63
Rot. Bonds4

About 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid

3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid (PubChem CID 174675911) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid
PubChem CID174675911
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid
SMILESCC(OC(=O)c1cccc(C(=O)O)c1)C(C)(O)O
InChIInChI=1S/C12H14O6/c1-7(12(2,16)17)18-11(15)9-5-3-4-8(6-9)10(13)14/h3-7,16-17H,1-2H3,(H,13,14)
InChIKeyOIYYXZBRNJEDSE-UHFFFAOYSA-N
XLogP0.63
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dihydroxyethoxycarbonyl)benzoic acid
CID 54244117
3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
CID 174519149
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
CID 158865175
3-(2,12-dimethyltridecan-6-yloxycarbonyl)benzoic acid
CID 162373953
1,1,1-trichloropropan-2-yl benzoate
CID 569862
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
CID 139146863
CID 139146863
CID 175726263
CID 175726263

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid (CID 174675911) is 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid is CC(OC(=O)c1cccc(C(=O)O)c1)C(C)(O)O.
What is the InChIKey of 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid?
The InChIKey is OIYYXZBRNJEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-7(12(2,16)17)18-11(15)9-5-3-4-8(6-9)10(13)14/h3-7,16-17H,1-2H3,(H,13,14).
What are the key properties of 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid?
3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 174675911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).