2,5,5-trimethylundecane-3,6-dione

C14H26O2 — CID 87629470

IUPAC2,5,5-trimethylundecane-3,6-dione
SMILESCCCCCC(=O)C(C)(C)CC(=O)C(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-9-13(16)14(4,5)10-12(15)11(2)3/h11H,6-10H2,1-5H3
InChIKeyLZMSIPWYMPMBLV-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.78
Rot. Bonds8

About 2,5,5-trimethylundecane-3,6-dione

2,5,5-trimethylundecane-3,6-dione (PubChem CID 87629470) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,5,5-trimethylundecane-3,6-dione.

Molecular Properties

Compound Name2,5,5-trimethylundecane-3,6-dione
PubChem CID87629470
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,5,5-trimethylundecane-3,6-dione
SMILESCCCCCC(=O)C(C)(C)CC(=O)C(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-9-13(16)14(4,5)10-12(15)11(2)3/h11H,6-10H2,1-5H3
InChIKeyLZMSIPWYMPMBLV-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.78
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

2-methylhexadecan-3-one
CID 58030381
5,5-dimethyltridecan-6-one
CID 19931387
(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
CID 129353686
2-methyldecane-3,5-dione
CID 62875136
ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
4,5,5-trimethylundecan-6-one
CID 173241130
2-methyldodecane-3,5-dione
CID 62875134
19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione
CID 140562596
2-methylheptan-3-one;hydrate
CID 176897102
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
2-fluoro-2-methyldecan-3-one
CID 14645302

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylundecane-3,6-dione?
The IUPAC name of 2,5,5-trimethylundecane-3,6-dione (CID 87629470) is 2,5,5-trimethylundecane-3,6-dione.
What is the SMILES notation for 2,5,5-trimethylundecane-3,6-dione?
The canonical SMILES for 2,5,5-trimethylundecane-3,6-dione is CCCCCC(=O)C(C)(C)CC(=O)C(C)C.
What is the InChIKey of 2,5,5-trimethylundecane-3,6-dione?
The InChIKey is LZMSIPWYMPMBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-7-8-9-13(16)14(4,5)10-12(15)11(2)3/h11H,6-10H2,1-5H3.
What are the key properties of 2,5,5-trimethylundecane-3,6-dione?
2,5,5-trimethylundecane-3,6-dione has a molecular weight of 226.36 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylundecane-3,6-dione is sourced from PubChem (CID 87629470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).