4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane

C13H19ClO2 — CID 123727869

IUPAC4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane
SMILESC=C(CC1OC1CCl)C1CCC2(C)CC1O2
InChIInChI=1S/C13H19ClO2/c1-8(5-10-12(7-14)15-10)9-3-4-13(2)6-11(9)16-13/h9-12H,1,3-7H2,2H3
InChIKeyCDVZQMJCBLCAPG-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.90
Rot. Bonds4

About 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane

4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane (PubChem CID 123727869) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane
PubChem CID123727869
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane
SMILESC=C(CC1OC1CCl)C1CCC2(C)CC1O2
InChIInChI=1S/C13H19ClO2/c1-8(5-10-12(7-14)15-10)9-3-4-13(2)6-11(9)16-13/h9-12H,1,3-7H2,2H3
InChIKeyCDVZQMJCBLCAPG-UHFFFAOYSA-N
XLogP2.90
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane?
The IUPAC name of 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane (CID 123727869) is 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane.
What is the SMILES notation for 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane?
The canonical SMILES for 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane is C=C(CC1OC1CCl)C1CCC2(C)CC1O2.
What is the InChIKey of 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane?
The InChIKey is CDVZQMJCBLCAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-8(5-10-12(7-14)15-10)9-3-4-13(2)6-11(9)16-13/h9-12H,1,3-7H2,2H3.
What are the key properties of 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane?
4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane has a molecular weight of 242.75 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(chloromethyl)oxiran-2-yl]prop-1-en-2-yl]-1-methyl-6-oxabicyclo[3.1.1]heptane is sourced from PubChem (CID 123727869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).