[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate

C13H22O4 — CID 168973953

IUPAC[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)CCC[C@@H](C)C1
InChIInChI=1S/C13H22O4/c1-10-5-4-6-13(7-10,8-16-11(2)14)9-17-12(3)15/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyZVNDPILTLNQBCK-SNVBAGLBSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds4

About [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate

[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate (PubChem CID 168973953) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
PubChem CID168973953
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)CCC[C@@H](C)C1
InChIInChI=1S/C13H22O4/c1-10-5-4-6-13(7-10,8-16-11(2)14)9-17-12(3)15/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyZVNDPILTLNQBCK-SNVBAGLBSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
2-[1-(aminomethyl)-3-methylcyclohexyl]acetic acid;hydrochloride
CID 45260252
1,1-diethyl-3-methylcyclohexane
CID 19090157
2-[(3R)-1-(2-hydroxyethyl)-3-methylcyclohexyl]ethanol
CID 168973967
(1-hydroxy-3-methylcyclohexyl) acetate
CID 174818482
1-[1-(aminomethyl)-3-methylcyclohexyl]-2-methylcyclopentan-1-ol
CID 79123958
methyl 2-(1-amino-3-methylcyclohexyl)acetate
CID 79848601
1,3-dimethylcyclohexane-1-carboxamide
CID 71434485
[1-(sulfanylmethyl)cyclopropyl]methyl acetate
CID 150919960
[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
CID 167886348
2-(1-amino-3-methylcyclohexyl)acetamide
CID 165483573
1-[1-(aminomethyl)cyclobutyl]-3-methylcyclopentan-1-ol
CID 79124196

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate?
The IUPAC name of [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate (CID 168973953) is [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate.
What is the SMILES notation for [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate?
The canonical SMILES for [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate is CC(=O)OCC1(COC(C)=O)CCC[C@@H](C)C1.
What is the InChIKey of [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate?
The InChIKey is ZVNDPILTLNQBCK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22O4/c1-10-5-4-6-13(7-10,8-16-11(2)14)9-17-12(3)15/h10H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate?
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate is sourced from PubChem (CID 168973953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).