ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate

C14H20O3 — CID 134900234

IUPACethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCCCC(=O)[C@]12C(=O)OCC
InChIInChI=1S/C14H20O3/c1-3-17-13(16)14-10(2)8-9-11(14)6-4-5-7-12(14)15/h11H,2-9H2,1H3/t11-,14-/m0/s1
InChIKeyJYQIGMJPAZMYEN-FZMZJTMJSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds2

About ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate

ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate (PubChem CID 134900234) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
PubChem CID134900234
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCCCC(=O)[C@]12C(=O)OCC
InChIInChI=1S/C14H20O3/c1-3-17-13(16)14-10(2)8-9-11(14)6-4-5-7-12(14)15/h11H,2-9H2,1H3/t11-,14-/m0/s1
InChIKeyJYQIGMJPAZMYEN-FZMZJTMJSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
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'}

Analyze ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate with MolForge

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Related Compounds

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
(3aS,6aS)-3a-acetyl-4-methylidene-1,5,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 11263851
ethyl (1R,5R)-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15064857
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 15358061
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (1S,6S)-5-methylidene-11-oxobicyclo[4.4.1]undecane-1-carboxylate
CID 102046857
Methyl 1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 102188461
Methyl 2-methylidene-1-(2-methylpropanoyl)cyclopentane-1-carboxylate
CID 102348540
Ethyl 1-(4-acetyl-4-methyl-5-oxohex-1-en-2-yl)-2-oxocyclopentane-1-carboxylate
CID 134853115

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The IUPAC name of ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate (CID 134900234) is ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate is C=C1CC[C@@H]2CCCCC(=O)[C@]12C(=O)OCC.
What is the InChIKey of ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The InChIKey is JYQIGMJPAZMYEN-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-17-13(16)14-10(2)8-9-11(14)6-4-5-7-12(14)15/h11H,2-9H2,1H3/t11-,14-/m0/s1.
What are the key properties of ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate is sourced from PubChem (CID 134900234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).