1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid

C13H20O7 — CID 142658136

IUPAC1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCC(C)(C(=O)O)C(O)OC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H20O7/c1-12(2,8(14)15)10(18)20-11(19)13(9(16)17)6-4-3-5-7-13/h10,18H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKOVBXCMSVDRZDS-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.99
Rot. Bonds5

About 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid

1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid (PubChem CID 142658136) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid
PubChem CID142658136
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCC(C)(C(=O)O)C(O)OC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C13H20O7/c1-12(2,8(14)15)10(18)20-11(19)13(9(16)17)6-4-3-5-7-13/h10,18H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKOVBXCMSVDRZDS-UHFFFAOYSA-N
XLogP0.99
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 175054527
1-(difluoromethoxycarbonyl)cyclopentane-1-carboxylic acid
CID 170443051
1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 174614637
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
1-(2,2-dimethylpropanoyl)cyclohexane-1-carboxylic acid
CID 58728065
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141031034

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid (CID 142658136) is 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid is CC(C)(C(=O)O)C(O)OC(=O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid?
The InChIKey is KOVBXCMSVDRZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-12(2,8(14)15)10(18)20-11(19)13(9(16)17)6-4-3-5-7-13/h10,18H,3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid?
1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 142658136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).