diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate

C17H26O5 — CID 70601585

IUPACdiethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(=O)C=CC1CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O5/c1-4-7-8-9-14(18)11-10-13-12-17(13,15(19)21-5-2)16(20)22-6-3/h10-11,13H,4-9,12H2,1-3H3
InChIKeyCYSOCLBOALSZAK-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.82
Rot. Bonds10

About diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate

diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate (PubChem CID 70601585) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate
PubChem CID70601585
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namediethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(=O)C=CC1CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O5/c1-4-7-8-9-14(18)11-10-13-12-17(13,15(19)21-5-2)16(20)22-6-3/h10-11,13H,4-9,12H2,1-3H3
InChIKeyCYSOCLBOALSZAK-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.82
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21328854
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
CID 68664186
diethyl 2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 54277252
dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21328860
dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
4-[[(2S,3aR,6R,6aS)-6a-hydroxy-6-(3-oxooct-1-enyl)-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy]butanenitrile
CID 57294686
diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate
CID 57413166
1-(oxan-4-yl)non-1-en-3-one
CID 57065591
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate (CID 70601585) is diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate is CCCCCC(=O)C=CC1CC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is CYSOCLBOALSZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-7-8-9-14(18)11-10-13-12-17(13,15(19)21-5-2)16(20)22-6-3/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate?
diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 70601585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).