1-(2,2-dimethylcyclopropyl)but-3-en-1-one

C9H14O — CID 107003815

IUPAC1-(2,2-dimethylcyclopropyl)but-3-en-1-one
SMILESC=CCC(=O)C1CC1(C)C
InChIInChI=1S/C9H14O/c1-4-5-8(10)7-6-9(7,2)3/h4,7H,1,5-6H2,2-3H3
InChIKeyAGNTWFSOHWOSFF-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.18
Rot. Bonds3

About 1-(2,2-dimethylcyclopropyl)but-3-en-1-one

1-(2,2-dimethylcyclopropyl)but-3-en-1-one (PubChem CID 107003815) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-(2,2-dimethylcyclopropyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2,2-dimethylcyclopropyl)but-3-en-1-one
PubChem CID107003815
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-(2,2-dimethylcyclopropyl)but-3-en-1-one
SMILESC=CCC(=O)C1CC1(C)C
InChIInChI=1S/C9H14O/c1-4-5-8(10)7-6-9(7,2)3/h4,7H,1,5-6H2,2-3H3
InChIKeyAGNTWFSOHWOSFF-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.18
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

1-(2,2,5,5-tetramethyloxolan-3-yl)but-3-en-1-one
CID 114622545
(1R)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 28875815
(213C)pent-4-en-2-one
CID 173180315
1-(3-methyloxiran-2-yl)but-3-en-1-one
CID 45120318
1-(aziridin-1-yl)but-3-en-1-one
CID 170562782
calcium;hydride;pent-4-en-2-one
CID 174750875
N-but-3-en-2-yl-2,2-dimethylcyclopropane-1-carboxamide
CID 131065377
1-(3,4-dimethylcyclohexyl)but-3-en-1-one
CID 116659531
carbonochloridic acid;2-(1-chloroethenyl)-1,1-dimethylcyclopropane
CID 88740342
1-(5-methyloxolan-3-yl)but-3-en-1-one
CID 114964274
(1S)-N-(2-cyanoethyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 130628725
(1S)-2,2-dimethyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide
CID 122159832

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylcyclopropyl)but-3-en-1-one?
The IUPAC name of 1-(2,2-dimethylcyclopropyl)but-3-en-1-one (CID 107003815) is 1-(2,2-dimethylcyclopropyl)but-3-en-1-one.
What is the SMILES notation for 1-(2,2-dimethylcyclopropyl)but-3-en-1-one?
The canonical SMILES for 1-(2,2-dimethylcyclopropyl)but-3-en-1-one is C=CCC(=O)C1CC1(C)C.
What is the InChIKey of 1-(2,2-dimethylcyclopropyl)but-3-en-1-one?
The InChIKey is AGNTWFSOHWOSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-8(10)7-6-9(7,2)3/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 1-(2,2-dimethylcyclopropyl)but-3-en-1-one?
1-(2,2-dimethylcyclopropyl)but-3-en-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylcyclopropyl)but-3-en-1-one is sourced from PubChem (CID 107003815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).