3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid

C13H22O3 — CID 107137942

IUPAC3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(C2CCCOC2)C1
InChIInChI=1S/C13H22O3/c1-10-4-2-6-13(8-10,12(14)15)11-5-3-7-16-9-11/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyZGXFCFXWPSEKCG-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.69
Rot. Bonds2

About 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid

3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 107137942) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid
PubChem CID107137942
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(C2CCCOC2)C1
InChIInChI=1S/C13H22O3/c1-10-4-2-6-13(8-10,12(14)15)11-5-3-7-16-9-11/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyZGXFCFXWPSEKCG-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid (CID 107137942) is 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid is CC1CCCC(C(=O)O)(C2CCCOC2)C1.
What is the InChIKey of 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is ZGXFCFXWPSEKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-4-2-6-13(8-10,12(14)15)11-5-3-7-16-9-11/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid?
3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107137942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).