(1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate

C12H22O3 — CID 141174790

IUPAC(1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)OC1(C)CCCCC1(C)C
InChIInChI=1S/C12H22O3/c1-9(13)10(14)15-12(4)8-6-5-7-11(12,2)3/h9,13H,5-8H2,1-4H3
InChIKeyLFGFGXWYYFGFLC-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.27
Rot. Bonds2

About (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate

(1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate (PubChem CID 141174790) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate.

Molecular Properties

Compound Name(1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate
PubChem CID141174790
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)OC1(C)CCCCC1(C)C
InChIInChI=1S/C12H22O3/c1-9(13)10(14)15-12(4)8-6-5-7-11(12,2)3/h9,13H,5-8H2,1-4H3
InChIKeyLFGFGXWYYFGFLC-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,2,2-trimethylcyclooctyl) prop-2-enoate
CID 164546648
(2-fluoro-1-hydroxypiperidin-2-yl) 2-hydroxypropanoate
CID 141118862
(1,2,2-trimethylcyclohexyl) dihydrogen phosphate
CID 139774978
(1,2,2-trimethylcyclohexyl) 2-acetamidobenzoate
CID 23371188
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-2-hydroxypropanoate
CID 76962172
2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
(1-methylcyclopentyl) 2-methylpropyl carbonate
CID 54223354
1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate
CID 18731139
methyl 2-amino-2-(1-methylcycloheptyl)acetate
CID 130949608
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate
CID 57495033
3-methyl-4-(1-methylcyclopentyl)oxy-4-oxobutanoic acid
CID 155669879

Frequently Asked Questions

What is the IUPAC name of (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate?
The IUPAC name of (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate (CID 141174790) is (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate.
What is the SMILES notation for (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate?
The canonical SMILES for (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate is CC(O)C(=O)OC1(C)CCCCC1(C)C.
What is the InChIKey of (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate?
The InChIKey is LFGFGXWYYFGFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(13)10(14)15-12(4)8-6-5-7-11(12,2)3/h9,13H,5-8H2,1-4H3.
What are the key properties of (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate?
(1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate has a molecular weight of 214.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2-trimethylcyclohexyl) 2-hydroxypropanoate is sourced from PubChem (CID 141174790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).