5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane

C20H42O2 — CID 162108678

IUPAC5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane
SMILESC.C.CC(=O)CCC(C)(C)C.CC(C)(C)CC1CCCC1=O
InChIInChI=1S/C10H18O.C8H16O.2CH4/c1-10(2,3)7-8-5-4-6-9(8)11;1-7(9)5-6-8(2,3)4;;/h8H,4-7H2,1-3H3;5-6H2,1-4H3;2*1H4
InChIKeyZFVWDRMDLQNESM-UHFFFAOYSA-N
MW314.55 g/mol
LogP6.47
Rot. Bonds3

About 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane

5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane (PubChem CID 162108678) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane.

Molecular Properties

Compound Name5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane
PubChem CID162108678
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane
SMILESC.C.CC(=O)CCC(C)(C)C.CC(C)(C)CC1CCCC1=O
InChIInChI=1S/C10H18O.C8H16O.2CH4/c1-10(2,3)7-8-5-4-6-9(8)11;1-7(9)5-6-8(2,3)4;;/h8H,4-7H2,1-3H3;5-6H2,1-4H3;2*1H4
InChIKeyZFVWDRMDLQNESM-UHFFFAOYSA-N
XLogP6.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane?
The IUPAC name of 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane (CID 162108678) is 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane.
What is the SMILES notation for 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane?
The canonical SMILES for 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane is C.C.CC(=O)CCC(C)(C)C.CC(C)(C)CC1CCCC1=O.
What is the InChIKey of 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane?
The InChIKey is ZFVWDRMDLQNESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C8H16O.2CH4/c1-10(2,3)7-8-5-4-6-9(8)11;1-7(9)5-6-8(2,3)4;;/h8H,4-7H2,1-3H3;5-6H2,1-4H3;2*1H4.
What are the key properties of 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane?
5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane has a molecular weight of 314.55 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexan-2-one;2-(2,2-dimethylpropyl)cyclopentan-1-one;methane is sourced from PubChem (CID 162108678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).