1-(2-ethoxybut-3-ynyl)cyclopropene

C9H12O — CID 91055756

IUPAC1-(2-ethoxybut-3-ynyl)cyclopropene
SMILESC#CC(CC1=CC1)OCC
InChIInChI=1S/C9H12O/c1-3-9(10-4-2)7-8-5-6-8/h1,5,9H,4,6-7H2,2H3
InChIKeyPBCPLDUGFXOKML-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.74
Rot. Bonds4

About 1-(2-ethoxybut-3-ynyl)cyclopropene

1-(2-ethoxybut-3-ynyl)cyclopropene (PubChem CID 91055756) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-(2-ethoxybut-3-ynyl)cyclopropene.

Molecular Properties

Compound Name1-(2-ethoxybut-3-ynyl)cyclopropene
PubChem CID91055756
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-(2-ethoxybut-3-ynyl)cyclopropene
SMILESC#CC(CC1=CC1)OCC
InChIInChI=1S/C9H12O/c1-3-9(10-4-2)7-8-5-6-8/h1,5,9H,4,6-7H2,2H3
InChIKeyPBCPLDUGFXOKML-UHFFFAOYSA-N
XLogP1.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxybut-3-ynyl)cyclopropene?
The IUPAC name of 1-(2-ethoxybut-3-ynyl)cyclopropene (CID 91055756) is 1-(2-ethoxybut-3-ynyl)cyclopropene.
What is the SMILES notation for 1-(2-ethoxybut-3-ynyl)cyclopropene?
The canonical SMILES for 1-(2-ethoxybut-3-ynyl)cyclopropene is C#CC(CC1=CC1)OCC.
What is the InChIKey of 1-(2-ethoxybut-3-ynyl)cyclopropene?
The InChIKey is PBCPLDUGFXOKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-9(10-4-2)7-8-5-6-8/h1,5,9H,4,6-7H2,2H3.
What are the key properties of 1-(2-ethoxybut-3-ynyl)cyclopropene?
1-(2-ethoxybut-3-ynyl)cyclopropene has a molecular weight of 136.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxybut-3-ynyl)cyclopropene is sourced from PubChem (CID 91055756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).