3-ethoxy-3-methyltridecan-4-one

C16H32O2 — CID 116746962

IUPAC3-ethoxy-3-methyltridecan-4-one
SMILESCCCCCCCCCC(=O)C(C)(CC)OCC
InChIInChI=1S/C16H32O2/c1-5-8-9-10-11-12-13-14-15(17)16(4,6-2)18-7-3/h5-14H2,1-4H3
InChIKeyGDRVAGWWXNXJIK-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.90
Rot. Bonds12

About 3-ethoxy-3-methyltridecan-4-one

3-ethoxy-3-methyltridecan-4-one (PubChem CID 116746962) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-ethoxy-3-methyltridecan-4-one.

Molecular Properties

Compound Name3-ethoxy-3-methyltridecan-4-one
PubChem CID116746962
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3-ethoxy-3-methyltridecan-4-one
SMILESCCCCCCCCCC(=O)C(C)(CC)OCC
InChIInChI=1S/C16H32O2/c1-5-8-9-10-11-12-13-14-15(17)16(4,6-2)18-7-3/h5-14H2,1-4H3
InChIKeyGDRVAGWWXNXJIK-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-3-methyloctan-4-one
CID 116747000
2-ethoxy-2-methylnonanoic acid
CID 78969453
3-amino-3-methylhexadecan-4-one
CID 116590430
3-amino-3-methylnonan-4-one
CID 116590428
5,5-dimethyltridecan-6-one
CID 19931387
2-fluoro-2-methyldecan-3-one
CID 14645302
2-amino-2-methylpentadecan-3-one
CID 116560229
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2-amino-2-methyloctadecan-3-one
CID 175961283
3-ethyl-3-hydroxydecan-4-one
CID 103446891
(1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium
CID 159670547
9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one
CID 121390120

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-methyltridecan-4-one?
The IUPAC name of 3-ethoxy-3-methyltridecan-4-one (CID 116746962) is 3-ethoxy-3-methyltridecan-4-one.
What is the SMILES notation for 3-ethoxy-3-methyltridecan-4-one?
The canonical SMILES for 3-ethoxy-3-methyltridecan-4-one is CCCCCCCCCC(=O)C(C)(CC)OCC.
What is the InChIKey of 3-ethoxy-3-methyltridecan-4-one?
The InChIKey is GDRVAGWWXNXJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-5-8-9-10-11-12-13-14-15(17)16(4,6-2)18-7-3/h5-14H2,1-4H3.
What are the key properties of 3-ethoxy-3-methyltridecan-4-one?
3-ethoxy-3-methyltridecan-4-one has a molecular weight of 256.43 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-methyltridecan-4-one is sourced from PubChem (CID 116746962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).