[acetyloxy(cycloheptyl)methyl] acetate

C12H20O4 — CID 19069496

IUPAC[acetyloxy(cycloheptyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1CCCCCC1
InChIInChI=1S/C12H20O4/c1-9(13)15-12(16-10(2)14)11-7-5-3-4-6-8-11/h11-12H,3-8H2,1-2H3
InChIKeyIZKFRAWKVUKVOR-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.41
Rot. Bonds3

About [acetyloxy(cycloheptyl)methyl] acetate

[acetyloxy(cycloheptyl)methyl] acetate (PubChem CID 19069496) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [acetyloxy(cycloheptyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy(cycloheptyl)methyl] acetate
PubChem CID19069496
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[acetyloxy(cycloheptyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)C1CCCCCC1
InChIInChI=1S/C12H20O4/c1-9(13)15-12(16-10(2)14)11-7-5-3-4-6-8-11/h11-12H,3-8H2,1-2H3
InChIKeyIZKFRAWKVUKVOR-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [acetyloxy(cycloheptyl)methyl] acetate?
The IUPAC name of [acetyloxy(cycloheptyl)methyl] acetate (CID 19069496) is [acetyloxy(cycloheptyl)methyl] acetate.
What is the SMILES notation for [acetyloxy(cycloheptyl)methyl] acetate?
The canonical SMILES for [acetyloxy(cycloheptyl)methyl] acetate is CC(=O)OC(OC(C)=O)C1CCCCCC1.
What is the InChIKey of [acetyloxy(cycloheptyl)methyl] acetate?
The InChIKey is IZKFRAWKVUKVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(13)15-12(16-10(2)14)11-7-5-3-4-6-8-11/h11-12H,3-8H2,1-2H3.
What are the key properties of [acetyloxy(cycloheptyl)methyl] acetate?
[acetyloxy(cycloheptyl)methyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(cycloheptyl)methyl] acetate is sourced from PubChem (CID 19069496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).