1-(4-methyl-3-nitrophenyl)dodecan-1-one

C19H29NO3 — CID 45357994

IUPAC1-(4-methyl-3-nitrophenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H29NO3/c1-3-4-5-6-7-8-9-10-11-12-19(21)17-14-13-16(2)18(15-17)20(22)23/h13-15H,3-12H2,1-2H3
InChIKeyHBNRDICPKOJUQQ-UHFFFAOYSA-N
MW319.44 g/mol
LogP6.01
Rot. Bonds12

About 1-(4-methyl-3-nitrophenyl)dodecan-1-one

1-(4-methyl-3-nitrophenyl)dodecan-1-one (PubChem CID 45357994) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)dodecan-1-one.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)dodecan-1-one
PubChem CID45357994
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name1-(4-methyl-3-nitrophenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H29NO3/c1-3-4-5-6-7-8-9-10-11-12-19(21)17-14-13-16(2)18(15-17)20(22)23/h13-15H,3-12H2,1-2H3
InChIKeyHBNRDICPKOJUQQ-UHFFFAOYSA-N
XLogP6.01
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.44
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one
CID 67094885
1-(4-iodo-3-nitrophenyl)butan-1-one
CID 174678775
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3-nitrophenyl)hexan-1-one
CID 12026868

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)dodecan-1-one?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)dodecan-1-one (CID 45357994) is 1-(4-methyl-3-nitrophenyl)dodecan-1-one.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)dodecan-1-one?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)dodecan-1-one is CCCCCCCCCCCC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)dodecan-1-one?
The InChIKey is HBNRDICPKOJUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-4-5-6-7-8-9-10-11-12-19(21)17-14-13-16(2)18(15-17)20(22)23/h13-15H,3-12H2,1-2H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)dodecan-1-one?
1-(4-methyl-3-nitrophenyl)dodecan-1-one has a molecular weight of 319.44 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)dodecan-1-one is sourced from PubChem (CID 45357994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).