3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one

C19H29NO — CID 174886504

IUPAC3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one
SMILES[H]/N=C(\c1ccccc1)C(C(=O)CCC(C)C(C)C)C(C)C
InChIInChI=1S/C19H29NO/c1-13(2)15(5)11-12-17(21)18(14(3)4)19(20)16-9-7-6-8-10-16/h6-10,13-15,18,20H,11-12H2,1-5H3/b20-19+
InChIKeyAEZOEVIXZZIVGQ-FMQUCBEESA-N
MW287.45 g/mol
LogP4.97
Rot. Bonds8

About 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one

3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one (PubChem CID 174886504) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one.

Molecular Properties

Compound Name3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one
PubChem CID174886504
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one
SMILES[H]/N=C(\c1ccccc1)C(C(=O)CCC(C)C(C)C)C(C)C
InChIInChI=1S/C19H29NO/c1-13(2)15(5)11-12-17(21)18(14(3)4)19(20)16-9-7-6-8-10-16/h6-10,13-15,18,20H,11-12H2,1-5H3/b20-19+
InChIKeyAEZOEVIXZZIVGQ-FMQUCBEESA-N
XLogP4.97
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-phenylbutan-1-imine
CID 12072867
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
1-phenyl-2-propan-2-ylpentane-1,3-dione
CID 134940183
5-hydroxy-1-phenylhexane-1,4-dione
CID 102259650
2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
CID 86121634
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylhexanoic acid
CID 70430998
3-imino-2,3-diphenylpropanenitrile
CID 123903802
benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
CID 174429381
[2-(benzenecarboximidoyl)phenyl] 2-methylpropanoate
CID 146420860
2,8,9-trimethyldecan-5-one
CID 162772851
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
4-chloro-1-phenylpentan-1-one
CID 14472970

Frequently Asked Questions

What is the IUPAC name of 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one?
The IUPAC name of 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one (CID 174886504) is 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one.
What is the SMILES notation for 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one?
The canonical SMILES for 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one is [H]/N=C(\c1ccccc1)C(C(=O)CCC(C)C(C)C)C(C)C.
What is the InChIKey of 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one?
The InChIKey is AEZOEVIXZZIVGQ-FMQUCBEESA-N. The full InChI is InChI=1S/C19H29NO/c1-13(2)15(5)11-12-17(21)18(14(3)4)19(20)16-9-7-6-8-10-16/h6-10,13-15,18,20H,11-12H2,1-5H3/b20-19+.
What are the key properties of 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one?
3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one has a molecular weight of 287.45 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one is sourced from PubChem (CID 174886504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).