1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid

C14H22O5 — CID 174614637

IUPAC1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OC2(O)CCCCC2)CCCCC1
InChIInChI=1S/C14H22O5/c15-11(16)13(7-3-1-4-8-13)12(17)19-14(18)9-5-2-6-10-14/h18H,1-10H2,(H,15,16)
InChIKeyGWYNPGNTYZVHAK-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.22
Rot. Bonds3

About 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid

1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 174614637) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID174614637
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OC2(O)CCCCC2)CCCCC1
InChIInChI=1S/C14H22O5/c15-11(16)13(7-3-1-4-8-13)12(17)19-14(18)9-5-2-6-10-14/h18H,1-10H2,(H,15,16)
InChIKeyGWYNPGNTYZVHAK-UHFFFAOYSA-N
XLogP2.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.22
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-hydroxycyclohexyl) hydrogen carbonate
CID 69015905
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 175054527
1-(1-cyclopentylcyclohexyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443098
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
1-(difluoromethoxycarbonyl)cyclopentane-1-carboxylic acid
CID 170443051
1-ethenoxycarbonylcyclodecane-1-carboxylic acid
CID 175549049
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid (CID 174614637) is 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid is O=C(O)C1(C(=O)OC2(O)CCCCC2)CCCCC1.
What is the InChIKey of 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is GWYNPGNTYZVHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c15-11(16)13(7-3-1-4-8-13)12(17)19-14(18)9-5-2-6-10-14/h18H,1-10H2,(H,15,16).
What are the key properties of 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid?
1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 270.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 174614637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).