3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid

C9H14O5 — CID 67108290

IUPAC3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CC(O)CC(C(=O)O)C1
InChIInChI=1S/C9H14O5/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h5-7,10H,2-4H2,1H3,(H,11,12)
InChIKeyBYLITGWUQRRGHZ-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.02
Rot. Bonds2

About 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid

3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 67108290) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID67108290
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CC(O)CC(C(=O)O)C1
InChIInChI=1S/C9H14O5/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h5-7,10H,2-4H2,1H3,(H,11,12)
InChIKeyBYLITGWUQRRGHZ-UHFFFAOYSA-N
XLogP0.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
3-acetyl-5-hydroxycyclohexane-1-carboxylic acid
CID 89200827
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 124744890
methyl 3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 112757544
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid (CID 67108290) is 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid is COC(=O)C1CC(O)CC(C(=O)O)C1.
What is the InChIKey of 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is BYLITGWUQRRGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h5-7,10H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid?
3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67108290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).