3,4-dimethylcyclohexan-1-one;ethane

C12H26O — CID 142187716

IUPAC3,4-dimethylcyclohexan-1-one;ethane
SMILESCC.CC.CC1CCC(=O)CC1C
InChIInChI=1S/C8H14O.2C2H6/c1-6-3-4-8(9)5-7(6)2;2*1-2/h6-7H,3-5H2,1-2H3;2*1-2H3
InChIKeyGAOXPKLSBGZVNB-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.06
Rot. Bonds

About 3,4-dimethylcyclohexan-1-one;ethane

3,4-dimethylcyclohexan-1-one;ethane (PubChem CID 142187716) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 3,4-dimethylcyclohexan-1-one;ethane.

Molecular Properties

Compound Name3,4-dimethylcyclohexan-1-one;ethane
PubChem CID142187716
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name3,4-dimethylcyclohexan-1-one;ethane
SMILESCC.CC.CC1CCC(=O)CC1C
InChIInChI=1S/C8H14O.2C2H6/c1-6-3-4-8(9)5-7(6)2;2*1-2/h6-7H,3-5H2,1-2H3;2*1-2H3
InChIKeyGAOXPKLSBGZVNB-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohexan-1-one;ethane?
The IUPAC name of 3,4-dimethylcyclohexan-1-one;ethane (CID 142187716) is 3,4-dimethylcyclohexan-1-one;ethane.
What is the SMILES notation for 3,4-dimethylcyclohexan-1-one;ethane?
The canonical SMILES for 3,4-dimethylcyclohexan-1-one;ethane is CC.CC.CC1CCC(=O)CC1C.
What is the InChIKey of 3,4-dimethylcyclohexan-1-one;ethane?
The InChIKey is GAOXPKLSBGZVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.2C2H6/c1-6-3-4-8(9)5-7(6)2;2*1-2/h6-7H,3-5H2,1-2H3;2*1-2H3.
What are the key properties of 3,4-dimethylcyclohexan-1-one;ethane?
3,4-dimethylcyclohexan-1-one;ethane has a molecular weight of 186.34 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohexan-1-one;ethane is sourced from PubChem (CID 142187716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).