3-ethyl-3-methylundecane-4,5-dione

C14H26O2 — CID 171060219

IUPAC3-ethyl-3-methylundecane-4,5-dione
SMILESCCCCCCC(=O)C(=O)C(C)(CC)CC
InChIInChI=1S/C14H26O2/c1-5-8-9-10-11-12(15)13(16)14(4,6-2)7-3/h5-11H2,1-4H3
InChIKeyPVCLJKLTOHBGOE-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.92
Rot. Bonds9

About 3-ethyl-3-methylundecane-4,5-dione

3-ethyl-3-methylundecane-4,5-dione (PubChem CID 171060219) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-ethyl-3-methylundecane-4,5-dione.

Molecular Properties

Compound Name3-ethyl-3-methylundecane-4,5-dione
PubChem CID171060219
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-ethyl-3-methylundecane-4,5-dione
SMILESCCCCCCC(=O)C(=O)C(C)(CC)CC
InChIInChI=1S/C14H26O2/c1-5-8-9-10-11-12(15)13(16)14(4,6-2)7-3/h5-11H2,1-4H3
InChIKeyPVCLJKLTOHBGOE-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.92
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

2,2-dimethylpentadecane-3,4,10-trione
CID 90697846
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901
16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
CID 18699644
alumane;2-oxononadecanoic acid
CID 174495213
chromium;2-oxooctanoic acid
CID 174981458
12,13-dioxodocosanoic acid
CID 139775715
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methylundecane-4,5-dione?
The IUPAC name of 3-ethyl-3-methylundecane-4,5-dione (CID 171060219) is 3-ethyl-3-methylundecane-4,5-dione.
What is the SMILES notation for 3-ethyl-3-methylundecane-4,5-dione?
The canonical SMILES for 3-ethyl-3-methylundecane-4,5-dione is CCCCCCC(=O)C(=O)C(C)(CC)CC.
What is the InChIKey of 3-ethyl-3-methylundecane-4,5-dione?
The InChIKey is PVCLJKLTOHBGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-8-9-10-11-12(15)13(16)14(4,6-2)7-3/h5-11H2,1-4H3.
What are the key properties of 3-ethyl-3-methylundecane-4,5-dione?
3-ethyl-3-methylundecane-4,5-dione has a molecular weight of 226.36 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methylundecane-4,5-dione is sourced from PubChem (CID 171060219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).