3-ethyldecane-2,4,6,7-tetrone

C12H18O4 — CID 176902312

IUPAC3-ethyldecane-2,4,6,7-tetrone
SMILESCCCC(=O)C(=O)CC(=O)C(CC)C(C)=O
InChIInChI=1S/C12H18O4/c1-4-6-10(14)12(16)7-11(15)9(5-2)8(3)13/h9H,4-7H2,1-3H3
InChIKeyBJMCJZYZPUILNY-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.50
Rot. Bonds8

About 3-ethyldecane-2,4,6,7-tetrone

3-ethyldecane-2,4,6,7-tetrone (PubChem CID 176902312) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-ethyldecane-2,4,6,7-tetrone.

Molecular Properties

Compound Name3-ethyldecane-2,4,6,7-tetrone
PubChem CID176902312
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-ethyldecane-2,4,6,7-tetrone
SMILESCCCC(=O)C(=O)CC(=O)C(CC)C(C)=O
InChIInChI=1S/C12H18O4/c1-4-6-10(14)12(16)7-11(15)9(5-2)8(3)13/h9H,4-7H2,1-3H3
InChIKeyBJMCJZYZPUILNY-UHFFFAOYSA-N
XLogP1.50
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethyl-3-oxohexanoate);titanium(4+)
CID 175883309
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
bis(butan-1-olate);bis(2-ethyl-3-oxobutanoate);titanium(4+)
CID 18401978
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
8-methyldecane-4,5-dione
CID 141348222
gadolinium;hexane-2,3-dione
CID 87787502
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
2-acetyl-3-oxohexanal
CID 56620849
butanoic acid;2-ethyl-3-oxohexanoic acid
CID 175007474

Frequently Asked Questions

What is the IUPAC name of 3-ethyldecane-2,4,6,7-tetrone?
The IUPAC name of 3-ethyldecane-2,4,6,7-tetrone (CID 176902312) is 3-ethyldecane-2,4,6,7-tetrone.
What is the SMILES notation for 3-ethyldecane-2,4,6,7-tetrone?
The canonical SMILES for 3-ethyldecane-2,4,6,7-tetrone is CCCC(=O)C(=O)CC(=O)C(CC)C(C)=O.
What is the InChIKey of 3-ethyldecane-2,4,6,7-tetrone?
The InChIKey is BJMCJZYZPUILNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6-10(14)12(16)7-11(15)9(5-2)8(3)13/h9H,4-7H2,1-3H3.
What are the key properties of 3-ethyldecane-2,4,6,7-tetrone?
3-ethyldecane-2,4,6,7-tetrone has a molecular weight of 226.27 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyldecane-2,4,6,7-tetrone is sourced from PubChem (CID 176902312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).