1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone

C9H14O — CID 22042468

IUPAC1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone
SMILESCC/C=C/C1(C(C)=O)CC1
InChIInChI=1S/C9H14O/c1-3-4-5-9(6-7-9)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4+
InChIKeyMDMIUCFOTJDFIL-SNAWJCMRSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds3

About 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone

1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone (PubChem CID 22042468) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone
PubChem CID22042468
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone
SMILESCC/C=C/C1(C(C)=O)CC1
InChIInChI=1S/C9H14O/c1-3-4-5-9(6-7-9)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4+
InChIKeyMDMIUCFOTJDFIL-SNAWJCMRSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone?
The IUPAC name of 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone (CID 22042468) is 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone?
The canonical SMILES for 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone is CC/C=C/C1(C(C)=O)CC1.
What is the InChIKey of 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone?
The InChIKey is MDMIUCFOTJDFIL-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O/c1-3-4-5-9(6-7-9)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone?
1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone has a molecular weight of 138.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-but-1-enyl]cyclopropyl]ethanone is sourced from PubChem (CID 22042468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).