2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene

C16H23ClO2 — CID 159638827

IUPAC2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene
SMILESC1=CCCC2OC2CC1.C=CC(Cl)=CC1OC1CC
InChIInChI=1S/C8H11ClO.C8H12O/c1-3-6(9)5-8-7(4-2)10-8;1-2-4-6-8-7(9-8)5-3-1/h3,5,7-8H,1,4H2,2H3;1-2,7-8H,3-6H2
InChIKeyMQBVXZDMWCBKHD-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.36
Rot. Bonds3

About 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene

2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene (PubChem CID 159638827) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene.

Molecular Properties

Compound Name2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene
PubChem CID159638827
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene
SMILESC1=CCCC2OC2CC1.C=CC(Cl)=CC1OC1CC
InChIInChI=1S/C8H11ClO.C8H12O/c1-3-6(9)5-8-7(4-2)10-8;1-2-4-6-8-7(9-8)5-3-1/h3,5,7-8H,1,4H2,2H3;1-2,7-8H,3-6H2
InChIKeyMQBVXZDMWCBKHD-UHFFFAOYSA-N
XLogP4.36
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene?
The IUPAC name of 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene (CID 159638827) is 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene.
What is the SMILES notation for 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene?
The canonical SMILES for 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene is C1=CCCC2OC2CC1.C=CC(Cl)=CC1OC1CC.
What is the InChIKey of 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene?
The InChIKey is MQBVXZDMWCBKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO.C8H12O/c1-3-6(9)5-8-7(4-2)10-8;1-2-4-6-8-7(9-8)5-3-1/h3,5,7-8H,1,4H2,2H3;1-2,7-8H,3-6H2.
What are the key properties of 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene?
2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene has a molecular weight of 282.81 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobuta-1,3-dienyl)-3-ethyloxirane;9-oxabicyclo[6.1.0]non-4-ene is sourced from PubChem (CID 159638827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).