2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C19H30O5 — CID 58980579

IUPAC2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(COC(=O)C1CCC2(CCCCCC)OC2C1)C(=O)OCC
InChIInChI=1S/C19H30O5/c1-4-6-7-8-10-19-11-9-15(12-16(19)24-19)18(21)23-13-14(3)17(20)22-5-2/h15-16H,3-13H2,1-2H3
InChIKeyKSZQWXDXLOATAS-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.56
Rot. Bonds10

About 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58980579) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58980579
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(COC(=O)C1CCC2(CCCCCC)OC2C1)C(=O)OCC
InChIInChI=1S/C19H30O5/c1-4-6-7-8-10-19-11-9-15(12-16(19)24-19)18(21)23-13-14(3)17(20)22-5-2/h15-16H,3-13H2,1-2H3
InChIKeyKSZQWXDXLOATAS-UHFFFAOYSA-N
XLogP3.56
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58980579) is 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(COC(=O)C1CCC2(CCCCCC)OC2C1)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KSZQWXDXLOATAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-4-6-7-8-10-19-11-9-15(12-16(19)24-19)18(21)23-13-14(3)17(20)22-5-2/h15-16H,3-13H2,1-2H3.
What are the key properties of 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58980579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).