(2,2-diacetyloxy-1-formylcyclooctyl) acetate

C15H22O7 — CID 173250012

IUPAC(2,2-diacetyloxy-1-formylcyclooctyl) acetate
SMILESCC(=O)OC1(C=O)CCCCCCC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C15H22O7/c1-11(17)20-14(10-16)8-6-4-5-7-9-15(14,21-12(2)18)22-13(3)19/h10H,4-9H2,1-3H3
InChIKeySMLFPMDYONHVCT-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.66
Rot. Bonds4

About (2,2-diacetyloxy-1-formylcyclooctyl) acetate

(2,2-diacetyloxy-1-formylcyclooctyl) acetate (PubChem CID 173250012) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is (2,2-diacetyloxy-1-formylcyclooctyl) acetate.

Molecular Properties

Compound Name(2,2-diacetyloxy-1-formylcyclooctyl) acetate
PubChem CID173250012
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(2,2-diacetyloxy-1-formylcyclooctyl) acetate
SMILESCC(=O)OC1(C=O)CCCCCCC1(OC(C)=O)OC(C)=O
InChIInChI=1S/C15H22O7/c1-11(17)20-14(10-16)8-6-4-5-7-9-15(14,21-12(2)18)22-13(3)19/h10H,4-9H2,1-3H3
InChIKeySMLFPMDYONHVCT-UHFFFAOYSA-N
XLogP1.66
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-diacetyloxy-1-formylcyclooctyl) acetate?
The IUPAC name of (2,2-diacetyloxy-1-formylcyclooctyl) acetate (CID 173250012) is (2,2-diacetyloxy-1-formylcyclooctyl) acetate.
What is the SMILES notation for (2,2-diacetyloxy-1-formylcyclooctyl) acetate?
The canonical SMILES for (2,2-diacetyloxy-1-formylcyclooctyl) acetate is CC(=O)OC1(C=O)CCCCCCC1(OC(C)=O)OC(C)=O.
What is the InChIKey of (2,2-diacetyloxy-1-formylcyclooctyl) acetate?
The InChIKey is SMLFPMDYONHVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-11(17)20-14(10-16)8-6-4-5-7-9-15(14,21-12(2)18)22-13(3)19/h10H,4-9H2,1-3H3.
What are the key properties of (2,2-diacetyloxy-1-formylcyclooctyl) acetate?
(2,2-diacetyloxy-1-formylcyclooctyl) acetate has a molecular weight of 314.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diacetyloxy-1-formylcyclooctyl) acetate is sourced from PubChem (CID 173250012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).