6-oxononyl acetate

C11H20O3 — CID 121216271

IUPAC6-oxononyl acetate
SMILESCCCC(=O)CCCCCOC(C)=O
InChIInChI=1S/C11H20O3/c1-3-7-11(13)8-5-4-6-9-14-10(2)12/h3-9H2,1-2H3
InChIKeyVONGUXJOYDFUTB-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.48
Rot. Bonds8

About 6-oxononyl acetate

6-oxononyl acetate (PubChem CID 121216271) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 6-oxononyl acetate.

Molecular Properties

Compound Name6-oxononyl acetate
PubChem CID121216271
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name6-oxononyl acetate
SMILESCCCC(=O)CCCCCOC(C)=O
InChIInChI=1S/C11H20O3/c1-3-7-11(13)8-5-4-6-9-14-10(2)12/h3-9H2,1-2H3
InChIKeyVONGUXJOYDFUTB-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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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
tridecane-4,10-dione
CID 158766358
(10-bromo-10-oxodecyl) acetate
CID 141175497
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
azane;tetradecyl acetate
CID 87432458
icosanoic acid;octadecyl acetate
CID 160822972
acetic acid;octyl acetate
CID 87556300
magnesium;hydride;nonyl acetate
CID 174803218
ethanol;hexadecyl acetate
CID 87919670
13-acetyloxytridecanoic acid
CID 10084643
calcium;hydride;octadecyl acetate
CID 174802798

Frequently Asked Questions

What is the IUPAC name of 6-oxononyl acetate?
The IUPAC name of 6-oxononyl acetate (CID 121216271) is 6-oxononyl acetate.
What is the SMILES notation for 6-oxononyl acetate?
The canonical SMILES for 6-oxononyl acetate is CCCC(=O)CCCCCOC(C)=O.
What is the InChIKey of 6-oxononyl acetate?
The InChIKey is VONGUXJOYDFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-7-11(13)8-5-4-6-9-14-10(2)12/h3-9H2,1-2H3.
What are the key properties of 6-oxononyl acetate?
6-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 6-oxononyl acetate is sourced from PubChem (CID 121216271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).