1-(3-methylidenecyclobutyl)ethanone

C7H10O — CID 45084997

IUPAC1-(3-methylidenecyclobutyl)ethanone
SMILESC=C1CC(C(C)=O)C1
InChIInChI=1S/C7H10O/c1-5-3-7(4-5)6(2)8/h7H,1,3-4H2,2H3
InChIKeyHZQIYEIIXARJKB-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.54
Rot. Bonds1

About 1-(3-methylidenecyclobutyl)ethanone

1-(3-methylidenecyclobutyl)ethanone (PubChem CID 45084997) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 1-(3-methylidenecyclobutyl)ethanone.

Molecular Properties

Compound Name1-(3-methylidenecyclobutyl)ethanone
PubChem CID45084997
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name1-(3-methylidenecyclobutyl)ethanone
SMILESC=C1CC(C(C)=O)C1
InChIInChI=1S/C7H10O/c1-5-3-7(4-5)6(2)8/h7H,1,3-4H2,2H3
InChIKeyHZQIYEIIXARJKB-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-5-hexen-2-one
CID 228604
3,4-Dimethyl-pent-4-EN-2-one
CID 3259680
4-Ethyl-3-methyl-4-penten-2-one
CID 536968
2-Allylcyclobutanone
CID 11182586
4,5-Dimethylhex-5-en-3-one
CID 13311899
(4R)-4,5-dimethylhex-5-en-2-one
CID 11953531
trans-(2R,3R)-2-ethenyl-3-methylcyclobutan-1-one
CID 13925597
Diisopropenyl acetone
CID 129808782
2-Methylidene-3-propan-2-ylcyclobutan-1-one
CID 130031510
2,2-Difluoro-1-(3-methylidenecyclobutyl)ethan-1-one
CID 178189958
3-(Prop-1-en-2-yl)cyclobutan-1-one
CID 12682199
3-Prop-2-enylcyclobutan-1-one
CID 15506489

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylidenecyclobutyl)ethanone?
The IUPAC name of 1-(3-methylidenecyclobutyl)ethanone (CID 45084997) is 1-(3-methylidenecyclobutyl)ethanone.
What is the SMILES notation for 1-(3-methylidenecyclobutyl)ethanone?
The canonical SMILES for 1-(3-methylidenecyclobutyl)ethanone is C=C1CC(C(C)=O)C1.
What is the InChIKey of 1-(3-methylidenecyclobutyl)ethanone?
The InChIKey is HZQIYEIIXARJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-5-3-7(4-5)6(2)8/h7H,1,3-4H2,2H3.
What are the key properties of 1-(3-methylidenecyclobutyl)ethanone?
1-(3-methylidenecyclobutyl)ethanone has a molecular weight of 110.16 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylidenecyclobutyl)ethanone is sourced from PubChem (CID 45084997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).