diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate

C14H18O5 — CID 14617508

IUPACdiethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=CC=CC(=O)C1
InChIInChI=1S/C14H18O5/c1-3-18-13(16)12(14(17)19-4-2)10-7-5-6-8-11(15)9-10/h5-8,10,12H,3-4,9H2,1-2H3
InChIKeyGUOPDELYMLRVTF-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.43
Rot. Bonds5

About diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate

diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate (PubChem CID 14617508) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate
PubChem CID14617508
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namediethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=CC=CC(=O)C1
InChIInChI=1S/C14H18O5/c1-3-18-13(16)12(14(17)19-4-2)10-7-5-6-8-11(15)9-10/h5-8,10,12H,3-4,9H2,1-2H3
InChIKeyGUOPDELYMLRVTF-UHFFFAOYSA-N
XLogP1.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70681997
ethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684113
propyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70684114
butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70686255
2-methoxyethyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70692567
pentyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70694615
ethyl (4aS,9aR)-2,5-dioxo-1,8,9,9a-tetrahydrobenzo[7]annulene-4a-carboxylate
CID 25195075
diethyl 2-[(1S)-4-oxocyclopent-2-en-1-yl]propanedioate
CID 44245547
Diethyl-3,5-cyclooctadienylmalonate
CID 129665420
dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate
CID 134980464
Propanedioic acid, (4-oxo-2-cyclopenten-1-yl)-, dimethyl ester
CID 543058
1-O-tert-butyl 3-O-prop-2-enyl 2-[(1R)-4-oxocyclopent-2-en-1-yl]propanedioate
CID 11076832

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate?
The IUPAC name of diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate (CID 14617508) is diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1C=CC=CC(=O)C1.
What is the InChIKey of diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate?
The InChIKey is GUOPDELYMLRVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-18-13(16)12(14(17)19-4-2)10-7-5-6-8-11(15)9-10/h5-8,10,12H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate?
diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate has a molecular weight of 266.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-oxocyclohepta-2,4-dien-1-yl)propanedioate is sourced from PubChem (CID 14617508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).