3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid

C12H22O3 — CID 82236601

IUPAC3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C12H22O3/c1-9-6-5-7-12(8-9,10(13)14)15-11(2,3)4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyLYIDMSNSEMIOAQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.84
Rot. Bonds2

About 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid

3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 82236601) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
PubChem CID82236601
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C12H22O3/c1-9-6-5-7-12(8-9,10(13)14)15-11(2,3)4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyLYIDMSNSEMIOAQ-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid (CID 82236601) is 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid is CC1CCCC(OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is LYIDMSNSEMIOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9-6-5-7-12(8-9,10(13)14)15-11(2,3)4/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid?
3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 214.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 82236601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).