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

C17H26O5 — CID 21328854

IUPACdiethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(=O)/C=C/C1CC1(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/b11-10+
InChIKeyCYSOCLBOALSZAK-ZHACJKMWSA-N
MW310.39 g/mol
LogP2.82
Rot. Bonds10

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

diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 21328854) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID21328854
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namediethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCCCCCC(=O)/C=C/C1CC1(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/b11-10+
InChIKeyCYSOCLBOALSZAK-ZHACJKMWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate (CID 21328854) is diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate is CCCCCC(=O)/C=C/C1CC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is CYSOCLBOALSZAK-ZHACJKMWSA-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/b11-10+.
What are the key properties of diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate?
diethyl 2-[(E)-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-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 21328854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).