3-methyl-4-(2-methylcyclopropyl)butan-2-one

C9H16O — CID 91382640

IUPAC3-methyl-4-(2-methylcyclopropyl)butan-2-one
SMILESCC(=O)C(C)CC1CC1C
InChIInChI=1S/C9H16O/c1-6(8(3)10)4-9-5-7(9)2/h6-7,9H,4-5H2,1-3H3
InChIKeySEJOKKWAXLLIMU-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.26
Rot. Bonds3

About 3-methyl-4-(2-methylcyclopropyl)butan-2-one

3-methyl-4-(2-methylcyclopropyl)butan-2-one (PubChem CID 91382640) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methyl-4-(2-methylcyclopropyl)butan-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-methylcyclopropyl)butan-2-one
PubChem CID91382640
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methyl-4-(2-methylcyclopropyl)butan-2-one
SMILESCC(=O)C(C)CC1CC1C
InChIInChI=1S/C9H16O/c1-6(8(3)10)4-9-5-7(9)2/h6-7,9H,4-5H2,1-3H3
InChIKeySEJOKKWAXLLIMU-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylcyclopropyl)butan-2-one?
The IUPAC name of 3-methyl-4-(2-methylcyclopropyl)butan-2-one (CID 91382640) is 3-methyl-4-(2-methylcyclopropyl)butan-2-one.
What is the SMILES notation for 3-methyl-4-(2-methylcyclopropyl)butan-2-one?
The canonical SMILES for 3-methyl-4-(2-methylcyclopropyl)butan-2-one is CC(=O)C(C)CC1CC1C.
What is the InChIKey of 3-methyl-4-(2-methylcyclopropyl)butan-2-one?
The InChIKey is SEJOKKWAXLLIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-6(8(3)10)4-9-5-7(9)2/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 3-methyl-4-(2-methylcyclopropyl)butan-2-one?
3-methyl-4-(2-methylcyclopropyl)butan-2-one has a molecular weight of 140.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylcyclopropyl)butan-2-one is sourced from PubChem (CID 91382640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).