3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one

C14H24O2 — CID 14137252

IUPAC3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one
SMILESCC(=O)CCC1C(=O)C(C(C)C)CCC1C
InChIInChI=1S/C14H24O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h9-10,12-13H,5-8H2,1-4H3
InChIKeyHFYPDKJHTWHBIY-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.24
Rot. Bonds4

About 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one

3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one (PubChem CID 14137252) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one
PubChem CID14137252
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one
SMILESCC(=O)CCC1C(=O)C(C(C)C)CCC1C
InChIInChI=1S/C14H24O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h9-10,12-13H,5-8H2,1-4H3
InChIKeyHFYPDKJHTWHBIY-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one?
The IUPAC name of 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one (CID 14137252) is 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one is CC(=O)CCC1C(=O)C(C(C)C)CCC1C.
What is the InChIKey of 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one?
The InChIKey is HFYPDKJHTWHBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h9-10,12-13H,5-8H2,1-4H3.
What are the key properties of 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one?
3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxobutyl)-6-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 14137252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).