3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane

C15H30O — CID 170590259

IUPAC3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane
SMILESCC1CCCC(CC(=O)C(C)C)C1.CCC
InChIInChI=1S/C12H22O.C3H8/c1-9(2)12(13)8-11-6-4-5-10(3)7-11;1-3-2/h9-11H,4-8H2,1-3H3;3H2,1-2H3
InChIKeyNCYPWROMRHKHQQ-UHFFFAOYSA-N
MW226.40 g/mol
LogP4.84
Rot. Bonds3

About 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane

3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane (PubChem CID 170590259) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane.

Molecular Properties

Compound Name3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane
PubChem CID170590259
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane
SMILESCC1CCCC(CC(=O)C(C)C)C1.CCC
InChIInChI=1S/C12H22O.C3H8/c1-9(2)12(13)8-11-6-4-5-10(3)7-11;1-3-2/h9-11H,4-8H2,1-3H3;3H2,1-2H3
InChIKeyNCYPWROMRHKHQQ-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-1-(3-methylcyclopentyl)butan-2-one
CID 167693796
3-methyl-1-(3-methylcyclobutyl)butan-2-one
CID 157464694
1-[(3R)-3-methylcyclohexyl]propan-2-one
CID 130348727
[3-(3-methyl-2-oxobutyl)cyclohexyl]boronic acid
CID 140651310
1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene
CID 170590257
(1S)-1-methyl-3-(2-methylpropyl)cyclohexane
CID 140722932
3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 153444618
trans-(1S,3S)-1-ethyl-3-methylcyclohexane
CID 23620235
N-[2-(ethylamino)ethyl]-2-(3-methylcyclohexyl)acetamide
CID 119507538
ethane;methylcyclohexane;2-methylpentan-3-one
CID 177135941
(2R)-1-[(3-methylcyclohexyl)methylamino]propan-2-ol
CID 103884165
[(1S)-3-methylcyclohexyl]methanol
CID 89207619

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane?
The IUPAC name of 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane (CID 170590259) is 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane.
What is the SMILES notation for 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane?
The canonical SMILES for 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane is CC1CCCC(CC(=O)C(C)C)C1.CCC.
What is the InChIKey of 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane?
The InChIKey is NCYPWROMRHKHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.C3H8/c1-9(2)12(13)8-11-6-4-5-10(3)7-11;1-3-2/h9-11H,4-8H2,1-3H3;3H2,1-2H3.
What are the key properties of 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane?
3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane has a molecular weight of 226.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylcyclohexyl)butan-2-one;propane is sourced from PubChem (CID 170590259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).