3-oxononyl acetate

C11H20O3 — CID 12678469

IUPAC3-oxononyl acetate
SMILESCCCCCCC(=O)CCOC(C)=O
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3
InChIKeySIDKXKCKKVBGMY-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.48
Rot. Bonds8

About 3-oxononyl acetate

3-oxononyl acetate (PubChem CID 12678469) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-oxononyl acetate.

Molecular Properties

Compound Name3-oxononyl acetate
PubChem CID12678469
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-oxononyl acetate
SMILESCCCCCCC(=O)CCOC(C)=O
InChIInChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3
InChIKeySIDKXKCKKVBGMY-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxononyl acetate?
The IUPAC name of 3-oxononyl acetate (CID 12678469) is 3-oxononyl acetate.
What is the SMILES notation for 3-oxononyl acetate?
The canonical SMILES for 3-oxononyl acetate is CCCCCCC(=O)CCOC(C)=O.
What is the InChIKey of 3-oxononyl acetate?
The InChIKey is SIDKXKCKKVBGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3.
What are the key properties of 3-oxononyl acetate?
3-oxononyl acetate has a molecular weight of 200.28 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxononyl acetate is sourced from PubChem (CID 12678469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).