1-(2-methylidenecyclopropyl)ethanone

C6H8O — CID 538520

IUPAC1-(2-methylidenecyclopropyl)ethanone
SMILESC=C1CC1C(C)=O
InChIInChI=1S/C6H8O/c1-4-3-6(4)5(2)7/h6H,1,3H2,2H3
InChIKeyALSUBMCOHAICPJ-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.15
Rot. Bonds1

About 1-(2-methylidenecyclopropyl)ethanone

1-(2-methylidenecyclopropyl)ethanone (PubChem CID 538520) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 1-(2-methylidenecyclopropyl)ethanone.

Molecular Properties

Compound Name1-(2-methylidenecyclopropyl)ethanone
PubChem CID538520
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name1-(2-methylidenecyclopropyl)ethanone
SMILESC=C1CC1C(C)=O
InChIInChI=1S/C6H8O/c1-4-3-6(4)5(2)7/h6H,1,3H2,2H3
InChIKeyALSUBMCOHAICPJ-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenecyclopropyl)ethanone?
The IUPAC name of 1-(2-methylidenecyclopropyl)ethanone (CID 538520) is 1-(2-methylidenecyclopropyl)ethanone.
What is the SMILES notation for 1-(2-methylidenecyclopropyl)ethanone?
The canonical SMILES for 1-(2-methylidenecyclopropyl)ethanone is C=C1CC1C(C)=O.
What is the InChIKey of 1-(2-methylidenecyclopropyl)ethanone?
The InChIKey is ALSUBMCOHAICPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-4-3-6(4)5(2)7/h6H,1,3H2,2H3.
What are the key properties of 1-(2-methylidenecyclopropyl)ethanone?
1-(2-methylidenecyclopropyl)ethanone has a molecular weight of 96.13 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenecyclopropyl)ethanone is sourced from PubChem (CID 538520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).