4,4-dimethyltetradecan-3-one

C16H32O — CID 102324428

IUPAC4,4-dimethyltetradecan-3-one
SMILESCCCCCCCCCCC(C)(C)C(=O)CC
InChIInChI=1S/C16H32O/c1-5-7-8-9-10-11-12-13-14-16(3,4)15(17)6-2/h5-14H2,1-4H3
InChIKeyHSMKYMFSQFVIKZ-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.52
Rot. Bonds11

About 4,4-dimethyltetradecan-3-one

4,4-dimethyltetradecan-3-one (PubChem CID 102324428) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is 4,4-dimethyltetradecan-3-one.

Molecular Properties

Compound Name4,4-dimethyltetradecan-3-one
PubChem CID102324428
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Name4,4-dimethyltetradecan-3-one
SMILESCCCCCCCCCCC(C)(C)C(=O)CC
InChIInChI=1S/C16H32O/c1-5-7-8-9-10-11-12-13-14-16(3,4)15(17)6-2/h5-14H2,1-4H3
InChIKeyHSMKYMFSQFVIKZ-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.52
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

Muskone
CID 10947
6,10,14-Trimethyl-2-pentadecanone
CID 10408
6,10-Dimethylundecan-2-one
CID 95495
4-tert-Pentylcyclohexanone
CID 27941
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
2,2,5-Trimethyl-5-pentylcyclopentanone
CID 103402
1-(3,3-Dimethylcyclohexyl)ethanone
CID 91388
3-Methylcyclotridecanone
CID 3017257
3-Methyl-2-octanone
CID 22511
2-Tetradecylcyclobutanone
CID 566940
7-Ethyl-2-methyl-4-undecanone
CID 228015

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyltetradecan-3-one?
The IUPAC name of 4,4-dimethyltetradecan-3-one (CID 102324428) is 4,4-dimethyltetradecan-3-one.
What is the SMILES notation for 4,4-dimethyltetradecan-3-one?
The canonical SMILES for 4,4-dimethyltetradecan-3-one is CCCCCCCCCCC(C)(C)C(=O)CC.
What is the InChIKey of 4,4-dimethyltetradecan-3-one?
The InChIKey is HSMKYMFSQFVIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O/c1-5-7-8-9-10-11-12-13-14-16(3,4)15(17)6-2/h5-14H2,1-4H3.
What are the key properties of 4,4-dimethyltetradecan-3-one?
4,4-dimethyltetradecan-3-one has a molecular weight of 240.43 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyltetradecan-3-one is sourced from PubChem (CID 102324428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).