1-(oxiran-2-yl)cyclohexane-1-carboxylic acid

C9H14O3 — CID 10511348

IUPAC1-(oxiran-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CO2)CCCCC1
InChIInChI=1S/C9H14O3/c10-8(11)9(7-6-12-7)4-2-1-3-5-9/h7H,1-6H2,(H,10,11)
InChIKeyGHCOAIURBSMQJC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.42
Rot. Bonds2

About 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid

1-(oxiran-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 10511348) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxiran-2-yl)cyclohexane-1-carboxylic acid
PubChem CID10511348
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(oxiran-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CO2)CCCCC1
InChIInChI=1S/C9H14O3/c10-8(11)9(7-6-12-7)4-2-1-3-5-9/h7H,1-6H2,(H,10,11)
InChIKeyGHCOAIURBSMQJC-UHFFFAOYSA-N
XLogP1.42
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid
CID 124509993
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
1-(3,5-dimethylcyclohexyl)cyclooctane-1-carboxylic acid
CID 80611832
1-(2-hydroxycycloheptyl)cyclooctane-1-carboxylic acid
CID 80611955
1-(2-hydroxycyclopentyl)cyclohexane-1-carboxylic acid
CID 79426205
2-methyl-3-[1-(oxiran-2-yl)cyclohexyl]prop-2-enoic acid
CID 57185922
1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
CID 80610840
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid (CID 10511348) is 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(C2CO2)CCCCC1.
What is the InChIKey of 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is GHCOAIURBSMQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-8(11)9(7-6-12-7)4-2-1-3-5-9/h7H,1-6H2,(H,10,11).
What are the key properties of 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid?
1-(oxiran-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10511348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).