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

C13H17FO3 — CID 102310473

IUPACethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate
SMILESCCOC(=O)C1CC2=C(CCC(F)CC2)C1=O
InChIInChI=1S/C13H17FO3/c1-2-17-13(16)11-7-8-3-4-9(14)5-6-10(8)12(11)15/h9,11H,2-7H2,1H3
InChIKeyVIZSTCOMDQCVSP-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.35
Rot. Bonds2

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

ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate (PubChem CID 102310473) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate
PubChem CID102310473
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Nameethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate
SMILESCCOC(=O)C1CC2=C(CCC(F)CC2)C1=O
InChIInChI=1S/C13H17FO3/c1-2-17-13(16)11-7-8-3-4-9(14)5-6-10(8)12(11)15/h9,11H,2-7H2,1H3
InChIKeyVIZSTCOMDQCVSP-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
CID 10330302
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Ethyl 2-oxo-4-pentylcyclopent-3-ene-1-carboxylate
CID 14977334
Propan-2-yl 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)acetate
CID 175470182
ethyl 4-oxo-2,3,5,6,7,8,9,10-octahydro-1H-benzo[8]annulene-3-carboxylate
CID 11064836
ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
CID 11521528
Ethyl 1-methyl-3-oxo-1,2,3,4,5,6-hexahydro-2-pentalenecarboxylate
CID 12736093
1-Methyl-3-oxo-1,2,4,5,6,7-hexahydro-indene-2-carboxylic acid ethyl ester
CID 12736096
Ethyl 2-(cyclopenten-1-ylmethyl)-3-oxobutanoate
CID 12772222
ethyl 3-oxo-2,4,5,6-tetrahydro-1H-pentalene-2-carboxylate
CID 13394381
ethyl (1R,7aR)-3-butyl-2-oxo-1,4,5,6,7,7a-hexahydroindene-1-carboxylate
CID 25068285

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate (CID 102310473) is ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate is CCOC(=O)C1CC2=C(CCC(F)CC2)C1=O.
What is the InChIKey of ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate?
The InChIKey is VIZSTCOMDQCVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-2-17-13(16)11-7-8-3-4-9(14)5-6-10(8)12(11)15/h9,11H,2-7H2,1H3.
What are the key properties of ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate?
ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate has a molecular weight of 240.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-3-oxo-2,4,5,6,7,8-hexahydro-1H-azulene-2-carboxylate is sourced from PubChem (CID 102310473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).