1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid

C10H16O5 — CID 175054527

IUPAC1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(O)OC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C10H16O5/c1-7(11)15-9(14)10(8(12)13)5-3-2-4-6-10/h7,11H,2-6H2,1H3,(H,12,13)
InChIKeyTVQNFDZDLIHFNB-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.90
Rot. Bonds3

About 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid

1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 175054527) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID175054527
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(O)OC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C10H16O5/c1-7(11)15-9(14)10(8(12)13)5-3-2-4-6-10/h7,11H,2-6H2,1H3,(H,12,13)
InChIKeyTVQNFDZDLIHFNB-UHFFFAOYSA-N
XLogP0.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid
CID 142658136
1-(difluoromethoxycarbonyl)cyclopentane-1-carboxylic acid
CID 170443051
1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 174614637
1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141031034
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclooctane-1,1-dicarboxylic acid
CID 18521139
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-ethenoxycarbonylcyclodecane-1-carboxylic acid
CID 175549049

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid (CID 175054527) is 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid is CC(O)OC(=O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is TVQNFDZDLIHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-7(11)15-9(14)10(8(12)13)5-3-2-4-6-10/h7,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid?
1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 216.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175054527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).