1-(3,4-dimethylphenyl)tetradecan-1-one

C22H36O — CID 146006499

IUPAC1-(3,4-dimethylphenyl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H36O/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(23)21-17-16-19(2)20(3)18-21/h16-18H,4-15H2,1-3H3
InChIKeyNSLNNERGGULFNO-UHFFFAOYSA-N
MW316.53 g/mol
LogP7.19
Rot. Bonds13

About 1-(3,4-dimethylphenyl)tetradecan-1-one

1-(3,4-dimethylphenyl)tetradecan-1-one (PubChem CID 146006499) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)tetradecan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)tetradecan-1-one
PubChem CID146006499
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name1-(3,4-dimethylphenyl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H36O/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(23)21-17-16-19(2)20(3)18-21/h16-18H,4-15H2,1-3H3
InChIKeyNSLNNERGGULFNO-UHFFFAOYSA-N
XLogP7.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 57.19
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

1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
7-amino-1-(3,4-dimethylphenyl)heptan-1-one
CID 116551492
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(4-amino-3,5-dimethylphenyl)octan-1-one
CID 59815155
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)tetradecan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)tetradecan-1-one (CID 146006499) is 1-(3,4-dimethylphenyl)tetradecan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)tetradecan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)tetradecan-1-one is CCCCCCCCCCCCCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)tetradecan-1-one?
The InChIKey is NSLNNERGGULFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(23)21-17-16-19(2)20(3)18-21/h16-18H,4-15H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)tetradecan-1-one?
1-(3,4-dimethylphenyl)tetradecan-1-one has a molecular weight of 316.53 g/mol, XLogP of 7.19, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)tetradecan-1-one is sourced from PubChem (CID 146006499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).