ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate

C10H10O3 — CID 12951460

IUPACethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)c1ccccc(=O)c1
InChIInChI=1S/C10H10O3/c1-2-13-10(12)8-5-3-4-6-9(11)7-8/h3-7H,2H2,1H3
InChIKeyLYVZJCRRCKRYBM-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.22
Rot. Bonds2

About ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate

ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 12951460) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate
PubChem CID12951460
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Nameethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate
SMILESCCOC(=O)c1ccccc(=O)c1
InChIInChI=1S/C10H10O3/c1-2-13-10(12)8-5-3-4-6-9(11)7-8/h3-7H,2H2,1H3
InChIKeyLYVZJCRRCKRYBM-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Nigerapyrone E
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(E)-Hex-3-enyl (E)-2-methylbut-2-enoate
CID 6034479
3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione
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3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10953862
3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10986587
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)
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2-Pentenoic acid, 2-methyl-, (3Z)-3-hexenyl ester
CID 6441873

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate (CID 12951460) is ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate is CCOC(=O)c1ccccc(=O)c1.
What is the InChIKey of ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is LYVZJCRRCKRYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-2-13-10(12)8-5-3-4-6-9(11)7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate?
ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 12951460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).