(3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate

C12H22O3 — CID 536298

IUPAC(3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate
SMILESCC(=O)OCC1C(C)CCC(O)C1(C)C
InChIInChI=1S/C12H22O3/c1-8-5-6-11(14)12(3,4)10(8)7-15-9(2)13/h8,10-11,14H,5-7H2,1-4H3
InChIKeyFSVHMCYHKWZYIC-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.98
Rot. Bonds2

About (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate

(3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate (PubChem CID 536298) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate.

Molecular Properties

Compound Name(3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate
PubChem CID536298
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate
SMILESCC(=O)OCC1C(C)CCC(O)C1(C)C
InChIInChI=1S/C12H22O3/c1-8-5-6-11(14)12(3,4)10(8)7-15-9(2)13/h8,10-11,14H,5-7H2,1-4H3
InChIKeyFSVHMCYHKWZYIC-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate?
The IUPAC name of (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate (CID 536298) is (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate.
What is the SMILES notation for (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate?
The canonical SMILES for (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate is CC(=O)OCC1C(C)CCC(O)C1(C)C.
What is the InChIKey of (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate?
The InChIKey is FSVHMCYHKWZYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-8-5-6-11(14)12(3,4)10(8)7-15-9(2)13/h8,10-11,14H,5-7H2,1-4H3.
What are the key properties of (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate?
(3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate has a molecular weight of 214.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2,6-trimethylcyclohexyl)methyl acetate is sourced from PubChem (CID 536298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).