[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate

C9H16O3 — CID 11062866

IUPAC[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CCCC[C@H]1O
InChIInChI=1S/C9H16O3/c1-7(10)12-9(2)6-4-3-5-8(9)11/h8,11H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyNMBFPZKMGWEHMM-RKDXNWHRSA-N
MW172.22 g/mol
LogP1.24
Rot. Bonds1

About [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate

[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate (PubChem CID 11062866) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
PubChem CID11062866
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
SMILESCC(=O)O[C@]1(C)CCCC[C@H]1O
InChIInChI=1S/C9H16O3/c1-7(10)12-9(2)6-4-3-5-8(9)11/h8,11H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyNMBFPZKMGWEHMM-RKDXNWHRSA-N
XLogP1.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 139053699
[(1S,2R,7S,8R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 177404230
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-methyl-5-propan-2-ylcyclononyl) acetate
CID 90798249
1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
CID 130753130
7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
2,2-dimethylcyclohexan-1-ol
CID 557637
(1-cyclobutylcyclopentyl) acetate
CID 177097462
(1-cyclohexylcyclopropyl) acetate
CID 91131251

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate?
The IUPAC name of [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate (CID 11062866) is [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate is CC(=O)O[C@]1(C)CCCC[C@H]1O.
What is the InChIKey of [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate?
The InChIKey is NMBFPZKMGWEHMM-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(10)12-9(2)6-4-3-5-8(9)11/h8,11H,3-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate?
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate has a molecular weight of 172.22 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate is sourced from PubChem (CID 11062866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).