1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane

C22H37NO — CID 142331021

IUPAC1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane
SMILESCC.CCC(C)C(=O)C(C)CCC1=CC(=C2CCC2)N(C)C=C1C
InChIInChI=1S/C20H31NO.C2H6/c1-6-14(2)20(22)15(3)10-11-18-12-19(17-8-7-9-17)21(5)13-16(18)4;1-2/h12-15H,6-11H2,1-5H3;1-2H3
InChIKeyGNNIHFLBZJMCRN-UHFFFAOYSA-N
MW331.54 g/mol
LogP6.26
Rot. Bonds6

About 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane

1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane (PubChem CID 142331021) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane.

Molecular Properties

Compound Name1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane
PubChem CID142331021
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane
SMILESCC.CCC(C)C(=O)C(C)CCC1=CC(=C2CCC2)N(C)C=C1C
InChIInChI=1S/C20H31NO.C2H6/c1-6-14(2)20(22)15(3)10-11-18-12-19(17-8-7-9-17)21(5)13-16(18)4;1-2/h12-15H,6-11H2,1-5H3;1-2H3
InChIKeyGNNIHFLBZJMCRN-UHFFFAOYSA-N
XLogP6.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-methyl-2H-pyridin-5-yl)cyclohexan-1-one
CID 19876124
2,6-Dimethyl-4-(1-methyl-2-pyridinylidene)-5-propan-2-yloctan-3-one
CID 91364329
(9Z,28Z)-19-(1-methyl-2H-pyridin-4-yl)heptatriaconta-9,28-diene-18,20-dione
CID 156693441
1-(2-Cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one
CID 142331022

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane?
The IUPAC name of 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane (CID 142331021) is 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane.
What is the SMILES notation for 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane?
The canonical SMILES for 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane is CC.CCC(C)C(=O)C(C)CCC1=CC(=C2CCC2)N(C)C=C1C.
What is the InChIKey of 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane?
The InChIKey is GNNIHFLBZJMCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO.C2H6/c1-6-14(2)20(22)15(3)10-11-18-12-19(17-8-7-9-17)21(5)13-16(18)4;1-2/h12-15H,6-11H2,1-5H3;1-2H3.
What are the key properties of 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane?
1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane has a molecular weight of 331.54 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one;ethane is sourced from PubChem (CID 142331021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).