4,5,5-trimethylundecan-6-one

C14H28O — CID 173241130

IUPAC4,5,5-trimethylundecan-6-one
SMILESCCCCCC(=O)C(C)(C)C(C)CCC
InChIInChI=1S/C14H28O/c1-6-8-9-11-13(15)14(4,5)12(3)10-7-2/h12H,6-11H2,1-5H3
InChIKeyFLOHDMPFFIQTIN-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.60
Rot. Bonds8

About 4,5,5-trimethylundecan-6-one

4,5,5-trimethylundecan-6-one (PubChem CID 173241130) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 4,5,5-trimethylundecan-6-one.

Molecular Properties

Compound Name4,5,5-trimethylundecan-6-one
PubChem CID173241130
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name4,5,5-trimethylundecan-6-one
SMILESCCCCCC(=O)C(C)(C)C(C)CCC
InChIInChI=1S/C14H28O/c1-6-8-9-11-13(15)14(4,5)12(3)10-7-2/h12H,6-11H2,1-5H3
InChIKeyFLOHDMPFFIQTIN-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,5,5-trimethylundecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-6,6,7,11-tetramethyldodec-10-en-5-one
CID 87515653
2,3-dimethylhexan-2-amine;hexanoic acid
CID 173175162
(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
CID 129353686
potassium 2,2,3-trimethylheptanoate
CID 175224943
19-(1-hydroxyethyl)-19-octadecanoylheptatriacontane-18,20-dione
CID 140562596
2,5,5-trimethylundecane-3,6-dione
CID 87629470
azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione
CID 174641729
2-amino-2-methylpentadecan-3-one
CID 116560229
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
2-fluoro-2-methyldecan-3-one
CID 14645302
2-amino-2-methyloctadecan-3-one
CID 175961283
methyl 2,2,3-trimethylhexadecanoate
CID 87793421

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethylundecan-6-one?
The IUPAC name of 4,5,5-trimethylundecan-6-one (CID 173241130) is 4,5,5-trimethylundecan-6-one.
What is the SMILES notation for 4,5,5-trimethylundecan-6-one?
The canonical SMILES for 4,5,5-trimethylundecan-6-one is CCCCCC(=O)C(C)(C)C(C)CCC.
What is the InChIKey of 4,5,5-trimethylundecan-6-one?
The InChIKey is FLOHDMPFFIQTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-6-8-9-11-13(15)14(4,5)12(3)10-7-2/h12H,6-11H2,1-5H3.
What are the key properties of 4,5,5-trimethylundecan-6-one?
4,5,5-trimethylundecan-6-one has a molecular weight of 212.38 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethylundecan-6-one is sourced from PubChem (CID 173241130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).