ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate

C10H12O3 — CID 86054966

IUPACethyl 4-oxocyclohepta-1,6-diene-1-carboxylate
SMILESCCOC(=O)C1=CCC(=O)CC=C1
InChIInChI=1S/C10H12O3/c1-2-13-10(12)8-4-3-5-9(11)7-6-8/h3-4,6H,2,5,7H2,1H3
InChIKeyWXHQIMJENGMNRN-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds2

About ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate

ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate (PubChem CID 86054966) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxocyclohepta-1,6-diene-1-carboxylate
PubChem CID86054966
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Nameethyl 4-oxocyclohepta-1,6-diene-1-carboxylate
SMILESCCOC(=O)C1=CCC(=O)CC=C1
InChIInChI=1S/C10H12O3/c1-2-13-10(12)8-4-3-5-9(11)7-6-8/h3-4,6H,2,5,7H2,1H3
InChIKeyWXHQIMJENGMNRN-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(E)-4-oxopent-2-enyl]-2,3-dihydropyran-6-one
CID 10678930
methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate
CID 131243397
3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione
CID 6443518
Methyl 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylate
CID 13931941
Ethyl (2E)-2-methyl-4-oxopent-2-enoate
CID 11182735
Zinc bromide 4-(ethoxycarbonyl)benzen-1-ide (1/1/1)
CID 11300882
Diethyl 7-oxo-1,3,5-cycloheptatriene-1,3-dicarboxylate
CID 363077
(2E,4E)-5,9-dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 6272530
11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
CID 11002152
4-[(Z)-hex-1-enyl]-2-methyl-2H-furan-5-one
CID 67201435
(E)-2-Octenyl 2-methyl-(E)-2-butenoate
CID 5367738
Isopropyl 2,4-dimethyl-2E,4E-heptadienoate
CID 20056444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate (CID 86054966) is ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate is CCOC(=O)C1=CCC(=O)CC=C1.
What is the InChIKey of ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate?
The InChIKey is WXHQIMJENGMNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-13-10(12)8-4-3-5-9(11)7-6-8/h3-4,6H,2,5,7H2,1H3.
What are the key properties of ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate?
ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxocyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 86054966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).