[1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate

C13H22O7 — CID 142682877

IUPAC[1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate
SMILESCOC(C)OC1(O)CCCCC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H22O7/c1-9(14)18-13(19-10(2)15)8-6-5-7-12(13,16)20-11(3)17-4/h11,16H,5-8H2,1-4H3
InChIKeyPNZBZHYRIJFLKR-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.08
Rot. Bonds5

About [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate

[1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate (PubChem CID 142682877) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate
PubChem CID142682877
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name[1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate
SMILESCOC(C)OC1(O)CCCCC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H22O7/c1-9(14)18-13(19-10(2)15)8-6-5-7-12(13,16)20-11(3)17-4/h11,16H,5-8H2,1-4H3
InChIKeyPNZBZHYRIJFLKR-UHFFFAOYSA-N
XLogP1.08
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate?
The IUPAC name of [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate (CID 142682877) is [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate.
What is the SMILES notation for [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate?
The canonical SMILES for [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate is COC(C)OC1(O)CCCCC1(OC(C)=O)OC(C)=O.
What is the InChIKey of [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate?
The InChIKey is PNZBZHYRIJFLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-9(14)18-13(19-10(2)15)8-6-5-7-12(13,16)20-11(3)17-4/h11,16H,5-8H2,1-4H3.
What are the key properties of [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate?
[1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate has a molecular weight of 290.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2-hydroxy-2-(1-methoxyethoxy)cyclohexyl] acetate is sourced from PubChem (CID 142682877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).