2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane

C12H18O2 — CID 133064524

IUPAC2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane
SMILESC#CCOC1OC1C(=CC)CCCC
InChIInChI=1S/C12H18O2/c1-4-7-8-10(6-3)11-12(14-11)13-9-5-2/h2,6,11-12H,4,7-9H2,1,3H3
InChIKeyMYQYMPYVPIWOTL-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds6

About 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane

2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane (PubChem CID 133064524) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane.

Molecular Properties

Compound Name2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane
PubChem CID133064524
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane
SMILESC#CCOC1OC1C(=CC)CCCC
InChIInChI=1S/C12H18O2/c1-4-7-8-10(6-3)11-12(14-11)13-9-5-2/h2,6,11-12H,4,7-9H2,1,3H3
InChIKeyMYQYMPYVPIWOTL-UHFFFAOYSA-N
XLogP2.50
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-(Hept-2-en-3-yl)-3-[(prop-2-en-1-yl)oxy]oxirane
CID 133064835
2-(Methoxymethoxy)-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene
CID 54451517
2-(Cyclohexen-1-yl)-3-methoxyoxirane
CID 132132630
7-[(2R,3S)-3-methyloxiran-2-yl]-1,4-dioxaspiro[4.5]dec-6-ene
CID 102254787

Frequently Asked Questions

What is the IUPAC name of 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane?
The IUPAC name of 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane (CID 133064524) is 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane.
What is the SMILES notation for 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane?
The canonical SMILES for 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane is C#CCOC1OC1C(=CC)CCCC.
What is the InChIKey of 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane?
The InChIKey is MYQYMPYVPIWOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-7-8-10(6-3)11-12(14-11)13-9-5-2/h2,6,11-12H,4,7-9H2,1,3H3.
What are the key properties of 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane?
2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane has a molecular weight of 194.27 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-2-en-3-yl-3-prop-2-ynoxyoxirane is sourced from PubChem (CID 133064524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).