methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane

C17H34O — CID 160725349

IUPACmethane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane
SMILESC.CC1CCC(=O)CC1.CC1CCC(C)(C)CC1
InChIInChI=1S/C9H18.C7H12O.CH4/c1-8-4-6-9(2,3)7-5-8;1-6-2-4-7(8)5-3-6;/h8H,4-7H2,1-3H3;6H,2-5H2,1H3;1H4
InChIKeyRTQDZPYSQQVBEM-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.62
Rot. Bonds

About methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane

methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane (PubChem CID 160725349) has the molecular formula C17H34O and a molecular weight of 254.46 g/mol. Its IUPAC name is methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane.

Molecular Properties

Compound Namemethane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane
PubChem CID160725349
Molecular FormulaC17H34O
Molecular Weight254.46 g/mol
Exact Mass254.26
IUPAC Namemethane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane
SMILESC.CC1CCC(=O)CC1.CC1CCC(C)(C)CC1
InChIInChI=1S/C9H18.C7H12O.CH4/c1-8-4-6-9(2,3)7-5-8;1-6-2-4-7(8)5-3-6;/h8H,4-7H2,1-3H3;6H,2-5H2,1H3;1H4
InChIKeyRTQDZPYSQQVBEM-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane?
The IUPAC name of methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane (CID 160725349) is methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane.
What is the SMILES notation for methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane?
The canonical SMILES for methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane is C.CC1CCC(=O)CC1.CC1CCC(C)(C)CC1.
What is the InChIKey of methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane?
The InChIKey is RTQDZPYSQQVBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C7H12O.CH4/c1-8-4-6-9(2,3)7-5-8;1-6-2-4-7(8)5-3-6;/h8H,4-7H2,1-3H3;6H,2-5H2,1H3;1H4.
What are the key properties of methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane?
methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane has a molecular weight of 254.46 g/mol, XLogP of 5.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane is sourced from PubChem (CID 160725349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).