4-cyclopropyl-3-methylheptan-2-one

C11H20O — CID 166116271

IUPAC4-cyclopropyl-3-methylheptan-2-one
SMILESCCCC(C1CC1)C(C)C(C)=O
InChIInChI=1S/C11H20O/c1-4-5-11(10-6-7-10)8(2)9(3)12/h8,10-11H,4-7H2,1-3H3
InChIKeyIAGYBZZVSZTBIR-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.04
Rot. Bonds5

About 4-cyclopropyl-3-methylheptan-2-one

4-cyclopropyl-3-methylheptan-2-one (PubChem CID 166116271) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4-cyclopropyl-3-methylheptan-2-one.

Molecular Properties

Compound Name4-cyclopropyl-3-methylheptan-2-one
PubChem CID166116271
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4-cyclopropyl-3-methylheptan-2-one
SMILESCCCC(C1CC1)C(C)C(C)=O
InChIInChI=1S/C11H20O/c1-4-5-11(10-6-7-10)8(2)9(3)12/h8,10-11H,4-7H2,1-3H3
InChIKeyIAGYBZZVSZTBIR-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-methylheptan-2-one?
The IUPAC name of 4-cyclopropyl-3-methylheptan-2-one (CID 166116271) is 4-cyclopropyl-3-methylheptan-2-one.
What is the SMILES notation for 4-cyclopropyl-3-methylheptan-2-one?
The canonical SMILES for 4-cyclopropyl-3-methylheptan-2-one is CCCC(C1CC1)C(C)C(C)=O.
What is the InChIKey of 4-cyclopropyl-3-methylheptan-2-one?
The InChIKey is IAGYBZZVSZTBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-4-5-11(10-6-7-10)8(2)9(3)12/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 4-cyclopropyl-3-methylheptan-2-one?
4-cyclopropyl-3-methylheptan-2-one has a molecular weight of 168.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-methylheptan-2-one is sourced from PubChem (CID 166116271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).