ethane;methylcyclohexane;2-methylpentan-3-one

C17H38O — CID 177135941

IUPACethane;methylcyclohexane;2-methylpentan-3-one
SMILESCC.CC.CC1CCCCC1.CCC(=O)C(C)C
InChIInChI=1S/C7H14.C6H12O.2C2H6/c1-7-5-3-2-4-6-7;1-4-6(7)5(2)3;2*1-2/h7H,2-6H2,1H3;5H,4H2,1-3H3;2*1-2H3
InChIKeyDDCDSMVDBDHIQM-UHFFFAOYSA-N
MW258.49 g/mol
LogP6.26
Rot. Bonds2

About ethane;methylcyclohexane;2-methylpentan-3-one

ethane;methylcyclohexane;2-methylpentan-3-one (PubChem CID 177135941) has the molecular formula C17H38O and a molecular weight of 258.49 g/mol. Its IUPAC name is ethane;methylcyclohexane;2-methylpentan-3-one.

Molecular Properties

Compound Nameethane;methylcyclohexane;2-methylpentan-3-one
PubChem CID177135941
Molecular FormulaC17H38O
Molecular Weight258.49 g/mol
Exact Mass258.29
IUPAC Nameethane;methylcyclohexane;2-methylpentan-3-one
SMILESCC.CC.CC1CCCCC1.CCC(=O)C(C)C
InChIInChI=1S/C7H14.C6H12O.2C2H6/c1-7-5-3-2-4-6-7;1-4-6(7)5(2)3;2*1-2/h7H,2-6H2,1H3;5H,4H2,1-3H3;2*1-2H3
InChIKeyDDCDSMVDBDHIQM-UHFFFAOYSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;methylcyclohexane;2-methylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

aluminum;2-methylpentan-3-one;triiodide
CID 163663533
ethane;methylcyclopentane;propane
CID 142080084
ethane;methylcyclohexane;methylcyclopentane
CID 159395989
2-aminopropanoic acid;methylcyclohexane
CID 145362127
2-methylhexan-3-one;propan-2-ylcyclohexane
CID 166117967
ethanamine;ethane;methylcyclohexane
CID 143506245
methane;methylcyclohexane;propane
CID 143031585
carboxy hydrogen carbonate;methylcyclohexane
CID 22447138
3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane
CID 170590259
ethane;methylcyclohexane;sulfane
CID 145330244
ethane;methane;methylcyclohexane;methylcyclopentane
CID 158993326
ethane;methane;methylcyclohexane
CID 142966230

Frequently Asked Questions

What is the IUPAC name of ethane;methylcyclohexane;2-methylpentan-3-one?
The IUPAC name of ethane;methylcyclohexane;2-methylpentan-3-one (CID 177135941) is ethane;methylcyclohexane;2-methylpentan-3-one.
What is the SMILES notation for ethane;methylcyclohexane;2-methylpentan-3-one?
The canonical SMILES for ethane;methylcyclohexane;2-methylpentan-3-one is CC.CC.CC1CCCCC1.CCC(=O)C(C)C.
What is the InChIKey of ethane;methylcyclohexane;2-methylpentan-3-one?
The InChIKey is DDCDSMVDBDHIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H12O.2C2H6/c1-7-5-3-2-4-6-7;1-4-6(7)5(2)3;2*1-2/h7H,2-6H2,1H3;5H,4H2,1-3H3;2*1-2H3.
What are the key properties of ethane;methylcyclohexane;2-methylpentan-3-one?
ethane;methylcyclohexane;2-methylpentan-3-one has a molecular weight of 258.49 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methylcyclohexane;2-methylpentan-3-one is sourced from PubChem (CID 177135941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).