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

C13H20O — CID 134895715

IUPAC2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane
SMILESC#CC1(CCCCCC)OC1C(=C)C
InChIInChI=1S/C13H20O/c1-5-7-8-9-10-13(6-2)12(14-13)11(3)4/h2,12H,3,5,7-10H2,1,4H3
InChIKeyJVNBEEPCFAUKKL-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.30
Rot. Bonds6

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

2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane (PubChem CID 134895715) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane.

Molecular Properties

Compound Name2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane
PubChem CID134895715
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane
SMILESC#CC1(CCCCCC)OC1C(=C)C
InChIInChI=1S/C13H20O/c1-5-7-8-9-10-13(6-2)12(14-13)11(3)4/h2,12H,3,5,7-10H2,1,4H3
InChIKeyJVNBEEPCFAUKKL-UHFFFAOYSA-N
XLogP3.30
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-3-ethenyl-2-ethynyloxirane
CID 73834603
2-Ethynyl-3-(4-methylpent-1-en-2-yl)-2-propyloxirane
CID 134880140
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
2-Butyl-2-ethynyl-3-prop-1-en-2-yloxirane
CID 134895785
1-Prop-1-en-2-yl-8-oxabicyclo[5.1.0]octane
CID 14617711
1-Pent-1-en-2-yl-8-oxabicyclo[5.1.0]octane
CID 14617715
1-Prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridecane
CID 14909193
2-Butyl-2-hex-1-en-2-yloxirane
CID 145808811
(4S,6S)-6-ethyl-4-ethynyl-2-methyl-3-methylideneoxane
CID 163988823
3-(2-Ethynylcyclohexen-1-yl)-2,2-dimethyloxirane
CID 11435252
4-Methylidene-1-oxaspiro[2.11]tetradecane
CID 13101993

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane?
The IUPAC name of 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane (CID 134895715) is 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane.
What is the SMILES notation for 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane?
The canonical SMILES for 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane is C#CC1(CCCCCC)OC1C(=C)C.
What is the InChIKey of 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane?
The InChIKey is JVNBEEPCFAUKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-5-7-8-9-10-13(6-2)12(14-13)11(3)4/h2,12H,3,5,7-10H2,1,4H3.
What are the key properties of 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane?
2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane has a molecular weight of 192.30 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-2-hexyl-3-prop-1-en-2-yloxirane is sourced from PubChem (CID 134895715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).