3-(1,1-dihydroxyethoxycarbonyl)benzoic acid

C10H10O6 — CID 54244117

IUPAC3-(1,1-dihydroxyethoxycarbonyl)benzoic acid
SMILESCC(O)(O)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H10O6/c1-10(14,15)16-9(13)7-4-2-3-6(5-7)8(11)12/h2-5,14-15H,1H3,(H,11,12)
InChIKeyQSAONTOURRMHMQ-UHFFFAOYSA-N
MW226.18 g/mol
LogP0.20
Rot. Bonds3

About 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid

3-(1,1-dihydroxyethoxycarbonyl)benzoic acid (PubChem CID 54244117) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(1,1-dihydroxyethoxycarbonyl)benzoic acid
PubChem CID54244117
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name3-(1,1-dihydroxyethoxycarbonyl)benzoic acid
SMILESCC(O)(O)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H10O6/c1-10(14,15)16-9(13)7-4-2-3-6(5-7)8(11)12/h2-5,14-15H,1H3,(H,11,12)
InChIKeyQSAONTOURRMHMQ-UHFFFAOYSA-N
XLogP0.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.20
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

benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
benzene-1,3-dicarboxylic acid;2-hydroperoxy-2-methylpropane
CID 158865175
3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid
CID 174675911
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid?
The IUPAC name of 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid (CID 54244117) is 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid?
The canonical SMILES for 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid is CC(O)(O)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid?
The InChIKey is QSAONTOURRMHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-10(14,15)16-9(13)7-4-2-3-6(5-7)8(11)12/h2-5,14-15H,1H3,(H,11,12).
What are the key properties of 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid?
3-(1,1-dihydroxyethoxycarbonyl)benzoic acid has a molecular weight of 226.18 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxyethoxycarbonyl)benzoic acid is sourced from PubChem (CID 54244117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).