8-oxoundecan-2-yl acetate

C13H24O3 — CID 57435735

IUPAC8-oxoundecan-2-yl acetate
SMILESCCCC(=O)CCCCCC(C)OC(C)=O
InChIInChI=1S/C13H24O3/c1-4-8-13(15)10-7-5-6-9-11(2)16-12(3)14/h11H,4-10H2,1-3H3
InChIKeyFURZQRIYLFXKMR-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.26
Rot. Bonds9

About 8-oxoundecan-2-yl acetate

8-oxoundecan-2-yl acetate (PubChem CID 57435735) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 8-oxoundecan-2-yl acetate.

Molecular Properties

Compound Name8-oxoundecan-2-yl acetate
PubChem CID57435735
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name8-oxoundecan-2-yl acetate
SMILESCCCC(=O)CCCCCC(C)OC(C)=O
InChIInChI=1S/C13H24O3/c1-4-8-13(15)10-7-5-6-9-11(2)16-12(3)14/h11H,4-10H2,1-3H3
InChIKeyFURZQRIYLFXKMR-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.26
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

pentacosan-2-yl acetate
CID 173416941
7-acetyloxyoctanoic acid
CID 14119881
hexan-2-yl acetate;methane
CID 159910641
4-oxoundecan-2-yl acetate
CID 12807123
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
13-oxoheptadec-10-en-2-yl acetate
CID 76539180
[(2R)-heptan-2-yl] 4-oxononanoate
CID 118050913
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
tridecane-4,10-dione
CID 158766358
(8-methyl-7-oxonon-8-en-2-yl) acetate
CID 118877704
6-hydroxyhexan-2-yl acetate
CID 15812148

Frequently Asked Questions

What is the IUPAC name of 8-oxoundecan-2-yl acetate?
The IUPAC name of 8-oxoundecan-2-yl acetate (CID 57435735) is 8-oxoundecan-2-yl acetate.
What is the SMILES notation for 8-oxoundecan-2-yl acetate?
The canonical SMILES for 8-oxoundecan-2-yl acetate is CCCC(=O)CCCCCC(C)OC(C)=O.
What is the InChIKey of 8-oxoundecan-2-yl acetate?
The InChIKey is FURZQRIYLFXKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-8-13(15)10-7-5-6-9-11(2)16-12(3)14/h11H,4-10H2,1-3H3.
What are the key properties of 8-oxoundecan-2-yl acetate?
8-oxoundecan-2-yl acetate has a molecular weight of 228.33 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxoundecan-2-yl acetate is sourced from PubChem (CID 57435735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).