2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane

C11H16O — CID 134895785

IUPAC2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane
SMILESC#CC1(CCCC)OC1C(=C)C
InChIInChI=1S/C11H16O/c1-5-7-8-11(6-2)10(12-11)9(3)4/h2,10H,3,5,7-8H2,1,4H3
InChIKeyMNFLCVRBONMSBR-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.52
Rot. Bonds4

About 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane

2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane (PubChem CID 134895785) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane.

Molecular Properties

Compound Name2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane
PubChem CID134895785
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane
SMILESC#CC1(CCCC)OC1C(=C)C
InChIInChI=1S/C11H16O/c1-5-7-8-11(6-2)10(12-11)9(3)4/h2,10H,3,5,7-8H2,1,4H3
InChIKeyMNFLCVRBONMSBR-UHFFFAOYSA-N
XLogP2.52
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane with MolForge

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

Launch Full Analysis

Related Compounds

2-Tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane
CID 73064509
2-Butyl-3-ethenyl-2-ethynyloxirane
CID 73834603
2-Ethynyl-2-methyl-3-prop-1-en-2-yloxirane
CID 134863894
2-Ethynyl-3-(4-methylpent-1-en-2-yl)-2-propyloxirane
CID 134880140
2-Ethynyl-2-hexyl-3-prop-1-en-2-yloxirane
CID 134895715
3-But-1-en-2-yl-2-tert-butyl-2-ethynyloxirane
CID 134895747
2-Ethynyl-3-prop-1-en-2-yl-2-propyloxirane
CID 134895780
(3R)-2,2-dibutyl-3-ethenyloxirane
CID 154719468
1-Prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridecane
CID 14909193
2,2-Dibutyl-3-ethenyloxirane
CID 13003619
(4S,6S)-6-ethyl-4-ethynyl-2-methyl-3-methylideneoxane
CID 163988823
(2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane
CID 11195373

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane?
The IUPAC name of 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane (CID 134895785) is 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane.
What is the SMILES notation for 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane?
The canonical SMILES for 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane is C#CC1(CCCC)OC1C(=C)C.
What is the InChIKey of 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane?
The InChIKey is MNFLCVRBONMSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-5-7-8-11(6-2)10(12-11)9(3)4/h2,10H,3,5,7-8H2,1,4H3.
What are the key properties of 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane?
2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane has a molecular weight of 164.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethynyl-3-prop-1-en-2-yloxirane is sourced from PubChem (CID 134895785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).