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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Related Compounds

1-(2-methoxyethoxy)-3-methylcyclohexane-1-carboxylic acid
CID 114989128
4-[(2-methylpropan-2-yl)oxy]oxepane-4-carboxylic acid
CID 115029610
2-cyclobutyl-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749721
1-(tert-butylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82236337
4-methoxy-1-(1-methoxy-3-methylcyclohexyl)-4-methylpentan-1-one
CID 103035447
1,3-dimethylcyclohexane-1-carboxylic acid;gallane
CID 173230455
2-(1-hydroxy-3-methylcyclohexyl)-2-methylpropanoic acid
CID 62397063
1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid
CID 65393866
2-hydroperoxy-2-methylpropane;1,1,3-trimethylcyclohexane
CID 174385577
1-(3-methylcyclohexyl)oxycyclopentane-1-carboxylic acid
CID 114988328
1-(1-ethoxy-3-methylcyclohexyl)-2-methylpropan-1-one
CID 116749813
2-cyclopropyl-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749855

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).