2,2,5-trimethylundecan-3-one

C14H28O — CID 177435027

IUPAC2,2,5-trimethylundecan-3-one
SMILESCCCCCCC(C)CC(=O)C(C)(C)C
InChIInChI=1S/C14H28O/c1-6-7-8-9-10-12(2)11-13(15)14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyPLCXSWQXJBONNA-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.60
Rot. Bonds7

About 2,2,5-trimethylundecan-3-one

2,2,5-trimethylundecan-3-one (PubChem CID 177435027) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is 2,2,5-trimethylundecan-3-one.

Molecular Properties

Compound Name2,2,5-trimethylundecan-3-one
PubChem CID177435027
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name2,2,5-trimethylundecan-3-one
SMILESCCCCCCC(C)CC(=O)C(C)(C)C
InChIInChI=1S/C14H28O/c1-6-7-8-9-10-12(2)11-13(15)14(3,4)5/h12H,6-11H2,1-5H3
InChIKeyPLCXSWQXJBONNA-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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'}

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Related Compounds

5-hydroxy-2,2-dimethyltetradecan-3-one
CID 24806529
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
6,10-dimethylpentadecan-8-one
CID 150688801
5-fluoro-2,2-dimethyldecan-3-one
CID 22934364
(5R)-5-ethyl-2,2-dimethyldecan-3-one
CID 101155077
3-methyloctanoic acid
CID 5312327
12-methylhenicosan-10-one
CID 71761778
tert-butyl 3-methyloctanoate
CID 118562795
methyl 3-methylnonadecanoate
CID 71374081
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)
CID 173353011
(2,5-dimethyl-3-oxononan-2-yl)phosphonic acid
CID 88707841

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylundecan-3-one?
The IUPAC name of 2,2,5-trimethylundecan-3-one (CID 177435027) is 2,2,5-trimethylundecan-3-one.
What is the SMILES notation for 2,2,5-trimethylundecan-3-one?
The canonical SMILES for 2,2,5-trimethylundecan-3-one is CCCCCCC(C)CC(=O)C(C)(C)C.
What is the InChIKey of 2,2,5-trimethylundecan-3-one?
The InChIKey is PLCXSWQXJBONNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O/c1-6-7-8-9-10-12(2)11-13(15)14(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 2,2,5-trimethylundecan-3-one?
2,2,5-trimethylundecan-3-one has a molecular weight of 212.38 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylundecan-3-one is sourced from PubChem (CID 177435027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).