1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C19H28O5 — CID 59720790

IUPAC1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(OCC1CCC2(C)OC2C1)OC(=O)C1CC2OC2(C)CC1C
InChIInChI=1S/C19H28O5/c1-11-9-19(4)16(24-19)8-14(11)17(20)22-12(2)21-10-13-5-6-18(3)15(7-13)23-18/h11,13-16H,2,5-10H2,1,3-4H3
InChIKeyZFCCQUSGAMEBKI-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.18
Rot. Bonds5

About 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59720790) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59720790
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(OCC1CCC2(C)OC2C1)OC(=O)C1CC2OC2(C)CC1C
InChIInChI=1S/C19H28O5/c1-11-9-19(4)16(24-19)8-14(11)17(20)22-12(2)21-10-13-5-6-18(3)15(7-13)23-18/h11,13-16H,2,5-10H2,1,3-4H3
InChIKeyZFCCQUSGAMEBKI-UHFFFAOYSA-N
XLogP3.18
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 59720790) is 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(OCC1CCC2(C)OC2C1)OC(=O)C1CC2OC2(C)CC1C.
What is the InChIKey of 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ZFCCQUSGAMEBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-11-9-19(4)16(24-19)8-14(11)17(20)22-12(2)21-10-13-5-6-18(3)15(7-13)23-18/h11,13-16H,2,5-10H2,1,3-4H3.
What are the key properties of 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59720790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).