[acetyloxy(cyclohexen-1-yl)methyl] acetate

C11H16O4 — CID 15534445

IUPAC[acetyloxy(cyclohexen-1-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1=CCCCC1
InChIInChI=1S/C11H16O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h6,11H,3-5,7H2,1-2H3
InChIKeyWWYVLXGZLOUSOL-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.94
Rot. Bonds3

About [acetyloxy(cyclohexen-1-yl)methyl] acetate

[acetyloxy(cyclohexen-1-yl)methyl] acetate (PubChem CID 15534445) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is [acetyloxy(cyclohexen-1-yl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy(cyclohexen-1-yl)methyl] acetate
PubChem CID15534445
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name[acetyloxy(cyclohexen-1-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1=CCCCC1
InChIInChI=1S/C11H16O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h6,11H,3-5,7H2,1-2H3
InChIKeyWWYVLXGZLOUSOL-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy(cyclohexen-1-yl)methyl] acetate?
The IUPAC name of [acetyloxy(cyclohexen-1-yl)methyl] acetate (CID 15534445) is [acetyloxy(cyclohexen-1-yl)methyl] acetate.
What is the SMILES notation for [acetyloxy(cyclohexen-1-yl)methyl] acetate?
The canonical SMILES for [acetyloxy(cyclohexen-1-yl)methyl] acetate is CC(=O)OC(OC(C)=O)C1=CCCCC1.
What is the InChIKey of [acetyloxy(cyclohexen-1-yl)methyl] acetate?
The InChIKey is WWYVLXGZLOUSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h6,11H,3-5,7H2,1-2H3.
What are the key properties of [acetyloxy(cyclohexen-1-yl)methyl] acetate?
[acetyloxy(cyclohexen-1-yl)methyl] acetate has a molecular weight of 212.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(cyclohexen-1-yl)methyl] acetate is sourced from PubChem (CID 15534445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).