ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate

C13H18O3 — CID 50923203

IUPACethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
SMILESCCOC(=O)C1CCC2=C(CCC2)CC1=O
InChIInChI=1S/C13H18O3/c1-2-16-13(15)11-7-6-9-4-3-5-10(9)8-12(11)14/h11H,2-8H2,1H3
InChIKeyCWYANAJDNRNVHV-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.40
Rot. Bonds2

About ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate

ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate (PubChem CID 50923203) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
PubChem CID50923203
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
SMILESCCOC(=O)C1CCC2=C(CCC2)CC1=O
InChIInChI=1S/C13H18O3/c1-2-16-13(15)11-7-6-9-4-3-5-10(9)8-12(11)14/h11H,2-8H2,1H3
InChIKeyCWYANAJDNRNVHV-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate?
The IUPAC name of ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate (CID 50923203) is ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate?
The canonical SMILES for ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate is CCOC(=O)C1CCC2=C(CCC2)CC1=O.
What is the InChIKey of ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate?
The InChIKey is CWYANAJDNRNVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-16-13(15)11-7-6-9-4-3-5-10(9)8-12(11)14/h11H,2-8H2,1H3.
What are the key properties of ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate?
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate is sourced from PubChem (CID 50923203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).