methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate

C19H30O5 — CID 57192426

IUPACmethyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
SMILESCCCCCC=CC1C2C(OC(C)OCC)CC(=O)C12C(=O)OC
InChIInChI=1S/C19H30O5/c1-5-7-8-9-10-11-14-17-15(24-13(3)23-6-2)12-16(20)19(14,17)18(21)22-4/h10-11,13-15,17H,5-9,12H2,1-4H3
InChIKeyMDWZBNFQNFZYGF-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.27
Rot. Bonds10

About methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate

methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 57192426) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
PubChem CID57192426
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namemethyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate
SMILESCCCCCC=CC1C2C(OC(C)OCC)CC(=O)C12C(=O)OC
InChIInChI=1S/C19H30O5/c1-5-7-8-9-10-11-14-17-15(24-13(3)23-6-2)12-16(20)19(14,17)18(21)22-4/h10-11,13-15,17H,5-9,12H2,1-4H3
InChIKeyMDWZBNFQNFZYGF-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate (CID 57192426) is methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate is CCCCCC=CC1C2C(OC(C)OCC)CC(=O)C12C(=O)OC.
What is the InChIKey of methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is MDWZBNFQNFZYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-5-7-8-9-10-11-14-17-15(24-13(3)23-6-2)12-16(20)19(14,17)18(21)22-4/h10-11,13-15,17H,5-9,12H2,1-4H3.
What are the key properties of methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate?
methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethoxyethoxy)-6-hept-1-enyl-2-oxobicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 57192426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).