8-methyl-1-(2-oxopropoxy)nonan-2-one

C13H24O3 — CID 58371222

IUPAC8-methyl-1-(2-oxopropoxy)nonan-2-one
SMILESCC(=O)COCC(=O)CCCCCC(C)C
InChIInChI=1S/C13H24O3/c1-11(2)7-5-4-6-8-13(15)10-16-9-12(3)14/h11H,4-10H2,1-3H3
InChIKeyHLAYBMUSUDMCPA-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.77
Rot. Bonds10

About 8-methyl-1-(2-oxopropoxy)nonan-2-one

8-methyl-1-(2-oxopropoxy)nonan-2-one (PubChem CID 58371222) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 8-methyl-1-(2-oxopropoxy)nonan-2-one.

Molecular Properties

Compound Name8-methyl-1-(2-oxopropoxy)nonan-2-one
PubChem CID58371222
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name8-methyl-1-(2-oxopropoxy)nonan-2-one
SMILESCC(=O)COCC(=O)CCCCCC(C)C
InChIInChI=1S/C13H24O3/c1-11(2)7-5-4-6-8-13(15)10-16-9-12(3)14/h11H,4-10H2,1-3H3
InChIKeyHLAYBMUSUDMCPA-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.77
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

Ethylcyclohexyl(oxo)acetate
CID 11041407
Ethyl 3-cyclohexyl-2-oxopropanoate
CID 316609
Ethanone, 2-(acetyloxy)-1-cyclohexyl-
CID 4318486
3-Cyclopentyl-2-oxopropionic acid ethyl ester
CID 13861134
Oxacyclotetradecane-2,11-dione, 13-methyl-
CID 543408
1-Cyclopentyl-3-ethoxypropan-2-one
CID 316616
1-Cyclohexyl-2-methoxyethanone
CID 12237915
5-Methoxy-5-methylundecane-2,4-dione
CID 12416286
1-Methoxyoctan-2-one
CID 13108542
2,6-Dimethyl-6-methoxy-3,5-dodecanedione
CID 13719533
3-Methyl-7-oxooctyl acetate
CID 15544991
1-[(2S,3R)-3-butyloxiran-2-yl]-2-methylpropan-1-one
CID 134931058

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-(2-oxopropoxy)nonan-2-one?
The IUPAC name of 8-methyl-1-(2-oxopropoxy)nonan-2-one (CID 58371222) is 8-methyl-1-(2-oxopropoxy)nonan-2-one.
What is the SMILES notation for 8-methyl-1-(2-oxopropoxy)nonan-2-one?
The canonical SMILES for 8-methyl-1-(2-oxopropoxy)nonan-2-one is CC(=O)COCC(=O)CCCCCC(C)C.
What is the InChIKey of 8-methyl-1-(2-oxopropoxy)nonan-2-one?
The InChIKey is HLAYBMUSUDMCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(2)7-5-4-6-8-13(15)10-16-9-12(3)14/h11H,4-10H2,1-3H3.
What are the key properties of 8-methyl-1-(2-oxopropoxy)nonan-2-one?
8-methyl-1-(2-oxopropoxy)nonan-2-one has a molecular weight of 228.33 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-(2-oxopropoxy)nonan-2-one is sourced from PubChem (CID 58371222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).