1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one

C16H23NO — CID 21278981

IUPAC1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one
SMILESCc1cc(C(C)C(=O)CC2CCCCC2)ccn1
InChIInChI=1S/C16H23NO/c1-12-10-15(8-9-17-12)13(2)16(18)11-14-6-4-3-5-7-14/h8-10,13-14H,3-7,11H2,1-2H3
InChIKeyCCGGCMBUSKYNTP-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.03
Rot. Bonds4

About 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one

1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one (PubChem CID 21278981) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one
PubChem CID21278981
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one
SMILESCc1cc(C(C)C(=O)CC2CCCCC2)ccn1
InChIInChI=1S/C16H23NO/c1-12-10-15(8-9-17-12)13(2)16(18)11-14-6-4-3-5-7-14/h8-10,13-14H,3-7,11H2,1-2H3
InChIKeyCCGGCMBUSKYNTP-UHFFFAOYSA-N
XLogP4.03
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one?
The IUPAC name of 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one (CID 21278981) is 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one.
What is the SMILES notation for 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one?
The canonical SMILES for 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one is Cc1cc(C(C)C(=O)CC2CCCCC2)ccn1.
What is the InChIKey of 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one?
The InChIKey is CCGGCMBUSKYNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-10-15(8-9-17-12)13(2)16(18)11-14-6-4-3-5-7-14/h8-10,13-14H,3-7,11H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one?
1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one has a molecular weight of 245.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-methyl-4-pyridinyl)butan-2-one is sourced from PubChem (CID 21278981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).