[(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate

C13H24O3 — CID 10036750

IUPAC[(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CCCC(C)(C)[C@H]1CCO
InChIInChI=1S/C13H24O3/c1-10(15)16-13(4)8-5-7-12(2,3)11(13)6-9-14/h11,14H,5-9H2,1-4H3/t11-,13-/m1/s1
InChIKeyWZPCDZYJNIHYHG-DGCLKSJQSA-N
MW228.33 g/mol
LogP2.52
Rot. Bonds3

About [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate

[(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate (PubChem CID 10036750) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate
PubChem CID10036750
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CCCC(C)(C)[C@H]1CCO
InChIInChI=1S/C13H24O3/c1-10(15)16-13(4)8-5-7-12(2,3)11(13)6-9-14/h11,14H,5-9H2,1-4H3/t11-,13-/m1/s1
InChIKeyWZPCDZYJNIHYHG-DGCLKSJQSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate?
The IUPAC name of [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate (CID 10036750) is [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate is CC(=O)O[C@]1(C)CCCC(C)(C)[C@H]1CCO.
What is the InChIKey of [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate?
The InChIKey is WZPCDZYJNIHYHG-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H24O3/c1-10(15)16-13(4)8-5-7-12(2,3)11(13)6-9-14/h11,14H,5-9H2,1-4H3/t11-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate?
[(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate has a molecular weight of 228.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(2-hydroxyethyl)-1,3,3-trimethylcyclohexyl] acetate is sourced from PubChem (CID 10036750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).