methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C11H14O4 — CID 20651729

IUPACmethyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESC=CCOC1C=C(C(=O)OC)CC2OC12
InChIInChI=1S/C11H14O4/c1-3-4-14-8-5-7(11(12)13-2)6-9-10(8)15-9/h3,5,8-10H,1,4,6H2,2H3
InChIKeyPVFFAZOTEOGQLU-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.83
Rot. Bonds4

About methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 20651729) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID20651729
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESC=CCOC1C=C(C(=O)OC)CC2OC12
InChIInChI=1S/C11H14O4/c1-3-4-14-8-5-7(11(12)13-2)6-9-10(8)15-9/h3,5,8-10H,1,4,6H2,2H3
InChIKeyPVFFAZOTEOGQLU-UHFFFAOYSA-N
XLogP0.83
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
Methyl 3,4,5-trihydroxycyclohexene-1-carboxylate
CID 430652
Methyl Shikimate
CID 10773951
Acetic acid (2R,3R,4R,5S,6S)-3,4,5-triacetoxy-6-(3,6-dioxo-cyclohexa-1,4-dienyl)-tetrahydro-pyran-2-ylmethyl ester
CID 11619012
(+)-3,4-Anhydroshikimic acid methyl este
CID 339336
Cyathiformine A
CID 10084474
Methyl 5-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 3963765
methyl (3R,4S,5R)-4-decanoyloxy-3,5-bis(2-methylpropanoyloxy)cyclohexene-1-carboxylate
CID 13855850
methyl (3R,4S,5R)-4-hydroxy-3,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034006
methyl (3R,4R,5R)-3-hydroxy-4,5-bis[[(E)-3-methylpent-2-enoyl]oxy]cyclohexene-1-carboxylate
CID 14034010
(3R,4S,5R)-Butyl 3,4,5-Trihydroxycyclohex-1-enecarboxylate
CID 131667381
Pericoxide
CID 139591484

Frequently Asked Questions

What is the IUPAC name of methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 20651729) is methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is C=CCOC1C=C(C(=O)OC)CC2OC12.
What is the InChIKey of methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is PVFFAZOTEOGQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-14-8-5-7(11(12)13-2)6-9-10(8)15-9/h3,5,8-10H,1,4,6H2,2H3.
What are the key properties of methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-prop-2-enoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 20651729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).