9-ethyl-12-methoxy-12-oxododecanoic acid

C15H28O4 — CID 154345459

IUPAC9-ethyl-12-methoxy-12-oxododecanoic acid
SMILESCCC(CCCCCCCC(=O)O)CCC(=O)OC
InChIInChI=1S/C15H28O4/c1-3-13(11-12-15(18)19-2)9-7-5-4-6-8-10-14(16)17/h13H,3-12H2,1-2H3,(H,16,17)
InChIKeyWORLURBUBYBYNP-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.78
Rot. Bonds12

About 9-ethyl-12-methoxy-12-oxododecanoic acid

9-ethyl-12-methoxy-12-oxododecanoic acid (PubChem CID 154345459) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 9-ethyl-12-methoxy-12-oxododecanoic acid.

Molecular Properties

Compound Name9-ethyl-12-methoxy-12-oxododecanoic acid
PubChem CID154345459
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name9-ethyl-12-methoxy-12-oxododecanoic acid
SMILESCCC(CCCCCCCC(=O)O)CCC(=O)OC
InChIInChI=1S/C15H28O4/c1-3-13(11-12-15(18)19-2)9-7-5-4-6-8-10-14(16)17/h13H,3-12H2,1-2H3,(H,16,17)
InChIKeyWORLURBUBYBYNP-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethylicosanedioic acid;dihydrochloride
CID 89462723
azane;7-ethyloctadecanedioic acid
CID 173365453
5-ethyldecanedioic acid
CID 54495296
methyl (6S)-6-ethyl-8-hydroxyoctanoate
CID 118889774
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
dimethyl 4-nonylheptanedioate
CID 168749478
6-ethylnonanoic acid
CID 19689071
methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl 4-pentylnonanoate
CID 177137762
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-12-methoxy-12-oxododecanoic acid?
The IUPAC name of 9-ethyl-12-methoxy-12-oxododecanoic acid (CID 154345459) is 9-ethyl-12-methoxy-12-oxododecanoic acid.
What is the SMILES notation for 9-ethyl-12-methoxy-12-oxododecanoic acid?
The canonical SMILES for 9-ethyl-12-methoxy-12-oxododecanoic acid is CCC(CCCCCCCC(=O)O)CCC(=O)OC.
What is the InChIKey of 9-ethyl-12-methoxy-12-oxododecanoic acid?
The InChIKey is WORLURBUBYBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-3-13(11-12-15(18)19-2)9-7-5-4-6-8-10-14(16)17/h13H,3-12H2,1-2H3,(H,16,17).
What are the key properties of 9-ethyl-12-methoxy-12-oxododecanoic acid?
9-ethyl-12-methoxy-12-oxododecanoic acid has a molecular weight of 272.38 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-12-methoxy-12-oxododecanoic acid is sourced from PubChem (CID 154345459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).