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

C20H31NO — CID 142331022

IUPAC1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)C(C)CCC1=CC(=C2CCC2)N(C)C=C1C
InChIInChI=1S/C20H31NO/c1-6-14(2)20(22)15(3)10-11-18-12-19(17-8-7-9-17)21(5)13-16(18)4/h12-15H,6-11H2,1-5H3
InChIKeyQQKLEZGNNFZCGZ-UHFFFAOYSA-N
MW301.47 g/mol
LogP5.23
Rot. Bonds6

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

1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one (PubChem CID 142331022) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one.

Molecular Properties

Compound Name1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one
PubChem CID142331022
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)C(C)CCC1=CC(=C2CCC2)N(C)C=C1C
InChIInChI=1S/C20H31NO/c1-6-14(2)20(22)15(3)10-11-18-12-19(17-8-7-9-17)21(5)13-16(18)4/h12-15H,6-11H2,1-5H3
InChIKeyQQKLEZGNNFZCGZ-UHFFFAOYSA-N
XLogP5.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one?
The IUPAC name of 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one (CID 142331022) is 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one.
What is the SMILES notation for 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one?
The canonical SMILES for 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one is 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?
The InChIKey is QQKLEZGNNFZCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-6-14(2)20(22)15(3)10-11-18-12-19(17-8-7-9-17)21(5)13-16(18)4/h12-15H,6-11H2,1-5H3.
What are the key properties of 1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one?
1-(2-cyclobutylidene-1,5-dimethyl-4-pyridinyl)-3,5-dimethylheptan-4-one has a molecular weight of 301.47 g/mol, XLogP of 5.23, 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 is sourced from PubChem (CID 142331022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).