2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid

C13H22O6 — CID 23321098

IUPAC2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)COC(=O)C1(O)CCCCC1(O)C(=O)O
InChIInChI=1S/C13H22O6/c1-11(2,3)8-19-10(16)13(18)7-5-4-6-12(13,17)9(14)15/h17-18H,4-8H2,1-3H3,(H,14,15)
InChIKeyVJUIDAQLGJDBAT-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.70
Rot. Bonds3

About 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid

2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 23321098) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid
PubChem CID23321098
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)COC(=O)C1(O)CCCCC1(O)C(=O)O
InChIInChI=1S/C13H22O6/c1-11(2,3)8-19-10(16)13(18)7-5-4-6-12(13,17)9(14)15/h17-18H,4-8H2,1-3H3,(H,14,15)
InChIKeyVJUIDAQLGJDBAT-UHFFFAOYSA-N
XLogP0.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethylpropyl (3S)-3-hydroxydiazinane-3-carboxylate
CID 163574414
1-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 79853126
2,2-dimethylpropyl 1,4-dimethylcyclohexane-1-carboxylate
CID 70837986
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
2,2-dimethylpropyl acetate
CID 13552
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
2,2-dimethylpropyl carboniodidate
CID 71320370
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
tridecyl 1-(2,2-dimethylpropoxycarbonylamino)cyclopentane-1-carboxylate
CID 91732501
tert-butyl (1S)-1-(hydroxymethyl)-2-oxocyclohexane-1-carboxylate
CID 102277330
2,2-dimethylpropoxycarbonylcarbamic acid
CID 141398884
7-hydroxyspiro[2.4]heptane-7-carboxylic acid
CID 83905217

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid (CID 23321098) is 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid is CC(C)(C)COC(=O)C1(O)CCCCC1(O)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is VJUIDAQLGJDBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-11(2,3)8-19-10(16)13(18)7-5-4-6-12(13,17)9(14)15/h17-18H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid?
2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxycarbonyl)-1,2-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 23321098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).