1-(2-methylcyclopropyl)pent-4-yn-1-one

C9H12O — CID 65421470

IUPAC1-(2-methylcyclopropyl)pent-4-yn-1-one
SMILESC#CCCC(=O)C1CC1C
InChIInChI=1S/C9H12O/c1-3-4-5-9(10)8-6-7(8)2/h1,7-8H,4-6H2,2H3
InChIKeyVNZKYCYUYUESPB-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.62
Rot. Bonds3

About 1-(2-methylcyclopropyl)pent-4-yn-1-one

1-(2-methylcyclopropyl)pent-4-yn-1-one (PubChem CID 65421470) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-(2-methylcyclopropyl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2-methylcyclopropyl)pent-4-yn-1-one
PubChem CID65421470
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-(2-methylcyclopropyl)pent-4-yn-1-one
SMILESC#CCCC(=O)C1CC1C
InChIInChI=1S/C9H12O/c1-3-4-5-9(10)8-6-7(8)2/h1,7-8H,4-6H2,2H3
InChIKeyVNZKYCYUYUESPB-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclopropyl)pent-4-yn-1-one?
The IUPAC name of 1-(2-methylcyclopropyl)pent-4-yn-1-one (CID 65421470) is 1-(2-methylcyclopropyl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2-methylcyclopropyl)pent-4-yn-1-one?
The canonical SMILES for 1-(2-methylcyclopropyl)pent-4-yn-1-one is C#CCCC(=O)C1CC1C.
What is the InChIKey of 1-(2-methylcyclopropyl)pent-4-yn-1-one?
The InChIKey is VNZKYCYUYUESPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-4-5-9(10)8-6-7(8)2/h1,7-8H,4-6H2,2H3.
What are the key properties of 1-(2-methylcyclopropyl)pent-4-yn-1-one?
1-(2-methylcyclopropyl)pent-4-yn-1-one has a molecular weight of 136.19 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclopropyl)pent-4-yn-1-one is sourced from PubChem (CID 65421470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).