2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one

C19H31NO — CID 91364329

IUPAC2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one
SMILESCCC(C)C(C(C(=O)C(C)C)=C1C=CC=CN1C)C(C)C
InChIInChI=1S/C19H31NO/c1-8-15(6)17(13(2)3)18(19(21)14(4)5)16-11-9-10-12-20(16)7/h9-15,17H,8H2,1-7H3
InChIKeyBNDRPMTZRCMVGB-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.80
Rot. Bonds6

About 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one

2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one (PubChem CID 91364329) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one.

Molecular Properties

Compound Name2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one
PubChem CID91364329
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one
SMILESCCC(C)C(C(C(=O)C(C)C)=C1C=CC=CN1C)C(C)C
InChIInChI=1S/C19H31NO/c1-8-15(6)17(13(2)3)18(19(21)14(4)5)16-11-9-10-12-20(16)7/h9-15,17H,8H2,1-7H3
InChIKeyBNDRPMTZRCMVGB-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-2,6-bis[(2E)-3-(dimethylamino)prop-2-en-1-ylidene]-4-methylcyclohexanone
CID 5718453
2,6-Bis[3-(dimethylamino)-2-propen-1-ylidene]-3-methylcyclohexanone
CID 5337903
4-(Diethylaminomethylidene)-2,6-di(propan-2-yl)cyclohex-2-en-1-one
CID 53735127
4-(Dimethylaminomethylidene)-2,6-di(propan-2-yl)cyclohex-2-en-1-one
CID 53872914
2,6-Ditert-butyl-4-(dimethylaminomethylidene)cyclohex-2-en-1-one
CID 54235830
1-[4-(6,7-Dimethylnona-6,8-dienyl)-3-[methyl(3-methylpenta-1,3-dien-2-yl)amino]cyclohexa-1,3-dien-1-yl]-2-methylhexan-1-one
CID 123532213
3-[Buta-1,3-dienyl(methyl)amino]-5,5-dimethyl-2-prop-1-en-2-ylcyclohex-2-en-1-one
CID 123931760
1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]propan-1-one
CID 135233115
1-(4-heptylcyclohexyl)-4-methyl-5-(2H-pyridin-1-yl)penta-2,4-dien-1-one
CID 139691003
3-Ethenyl-2-[ethenyl(methyl)amino]-4,5-dimethyl-6-(8-methylnon-7-enyl)cyclohept-2-en-1-one
CID 141833960
1-(2-Cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane
CID 142331021
(4E)-6-methyl-5-methylidene-4-(1-methyl-2-pyridinylidene)heptan-3-one
CID 144113990

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one?
The IUPAC name of 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one (CID 91364329) is 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one.
What is the SMILES notation for 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one?
The canonical SMILES for 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one is CCC(C)C(C(C(=O)C(C)C)=C1C=CC=CN1C)C(C)C.
What is the InChIKey of 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one?
The InChIKey is BNDRPMTZRCMVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-8-15(6)17(13(2)3)18(19(21)14(4)5)16-11-9-10-12-20(16)7/h9-15,17H,8H2,1-7H3.
What are the key properties of 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one?
2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one has a molecular weight of 289.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one is sourced from PubChem (CID 91364329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).