2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one

C15H28O — CID 63399886

IUPAC2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CCC(C)(C)C)C1
InChIInChI=1S/C15H28O/c1-11(2)12-6-7-14(16)13(10-12)8-9-15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyPEDFXHKFHNWBMA-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.45
Rot. Bonds3

About 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one

2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one (PubChem CID 63399886) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one
PubChem CID63399886
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1CCC(=O)C(CCC(C)(C)C)C1
InChIInChI=1S/C15H28O/c1-11(2)12-6-7-14(16)13(10-12)8-9-15(3,4)5/h11-13H,6-10H2,1-5H3
InChIKeyPEDFXHKFHNWBMA-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one (CID 63399886) is 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one is CC(C)C1CCC(=O)C(CCC(C)(C)C)C1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one?
The InChIKey is PEDFXHKFHNWBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-11(2)12-6-7-14(16)13(10-12)8-9-15(3,4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one?
2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one has a molecular weight of 224.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 63399886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).