3-ethyldecane-4,5-dione

C12H22O2 — CID 141348149

IUPAC3-ethyldecane-4,5-dione
SMILESCCCCCC(=O)C(=O)C(CC)CC
InChIInChI=1S/C12H22O2/c1-4-7-8-9-11(13)12(14)10(5-2)6-3/h10H,4-9H2,1-3H3
InChIKeyIWQCJQHGGPCRJK-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.14
Rot. Bonds8

About 3-ethyldecane-4,5-dione

3-ethyldecane-4,5-dione (PubChem CID 141348149) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethyldecane-4,5-dione.

Molecular Properties

Compound Name3-ethyldecane-4,5-dione
PubChem CID141348149
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethyldecane-4,5-dione
SMILESCCCCCC(=O)C(=O)C(CC)CC
InChIInChI=1S/C12H22O2/c1-4-7-8-9-11(13)12(14)10(5-2)6-3/h10H,4-9H2,1-3H3
InChIKeyIWQCJQHGGPCRJK-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
1,2-dihydroxynonane-3,4-dione
CID 56664339
3-hydroxynonane-4,5-dione
CID 89212568
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
6-hydroxypentadecane-7,8-dione
CID 57116193
12-ethyltetradecane-6,7-dione
CID 87921559
5-ethylpentadecan-6-one
CID 114966402
7,10-diethylhexadecane-8,9-dione
CID 150805323
2-ethylbutanoic acid;hexadecanoic acid
CID 174469732
cerium(3+);tris(heptadecanoate)
CID 109374153
2-oxoheptadecanoic acid
CID 5312901

Frequently Asked Questions

What is the IUPAC name of 3-ethyldecane-4,5-dione?
The IUPAC name of 3-ethyldecane-4,5-dione (CID 141348149) is 3-ethyldecane-4,5-dione.
What is the SMILES notation for 3-ethyldecane-4,5-dione?
The canonical SMILES for 3-ethyldecane-4,5-dione is CCCCCC(=O)C(=O)C(CC)CC.
What is the InChIKey of 3-ethyldecane-4,5-dione?
The InChIKey is IWQCJQHGGPCRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-8-9-11(13)12(14)10(5-2)6-3/h10H,4-9H2,1-3H3.
What are the key properties of 3-ethyldecane-4,5-dione?
3-ethyldecane-4,5-dione has a molecular weight of 198.31 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyldecane-4,5-dione is sourced from PubChem (CID 141348149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).