acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol

C14H24O5 — CID 91353523

IUPACacetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESCC.CC(=O)OC(C)=O.OC1OC2CC3CC1C2C3
InChIInChI=1S/C8H12O2.C4H6O3.C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;1-3(5)7-4(2)6;1-2/h4-9H,1-3H2;1-2H3;1-2H3
InChIKeyORUPKVCTGQUXCR-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.87
Rot. Bonds

About acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol

acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol (PubChem CID 91353523) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol.

Molecular Properties

Compound Nameacetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol
PubChem CID91353523
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nameacetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol
SMILESCC.CC(=O)OC(C)=O.OC1OC2CC3CC1C2C3
InChIInChI=1S/C8H12O2.C4H6O3.C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;1-3(5)7-4(2)6;1-2/h4-9H,1-3H2;1-2H3;1-2H3
InChIKeyORUPKVCTGQUXCR-UHFFFAOYSA-N
XLogP1.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The IUPAC name of acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol (CID 91353523) is acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol.
What is the SMILES notation for acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The canonical SMILES for acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol is CC.CC(=O)OC(C)=O.OC1OC2CC3CC1C2C3.
What is the InChIKey of acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
The InChIKey is ORUPKVCTGQUXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.C4H6O3.C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;1-3(5)7-4(2)6;1-2/h4-9H,1-3H2;1-2H3;1-2H3.
What are the key properties of acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol?
acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol has a molecular weight of 272.34 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-ol is sourced from PubChem (CID 91353523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).