methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate

C17H24O4 — CID 134842189

IUPACmethyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
SMILESC=C1C(CCCCC)C2CC1(C(=O)OC)C(=O)C=C2OC
InChIInChI=1S/C17H24O4/c1-5-6-7-8-12-11(2)17(16(19)21-4)10-13(12)14(20-3)9-15(17)18/h9,12-13H,2,5-8,10H2,1,3-4H3
InChIKeyFQLOGAXNRYTBKA-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds6

About methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate

methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate (PubChem CID 134842189) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
PubChem CID134842189
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate
SMILESC=C1C(CCCCC)C2CC1(C(=O)OC)C(=O)C=C2OC
InChIInChI=1S/C17H24O4/c1-5-6-7-8-12-11(2)17(16(19)21-4)10-13(12)14(20-3)9-15(17)18/h9,12-13H,2,5-8,10H2,1,3-4H3
InChIKeyFQLOGAXNRYTBKA-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3R,5S,7R,9S)-12-hydroxy-5-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-1-(3-methylbut-2-enyl)-11-(2-methylpropanoyl)-2-oxotricyclo[7.3.1.03,7]tridec-11-ene-3-carboxylate
CID 156015672
methyl (3R,6R,10S)-7-methoxy-9-oxo-4-propan-2-yltricyclo[4.3.1.03,10]dec-7-ene-6-carboxylate
CID 364420
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
dimethyl (4R,5R)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 53356254
(1S*,5R*)-Methyl 3-acetyl-2-methoxy-4,4-dimethyl-1,5-bis(3-methylbut-2-en-1-yl)cyclohex-2-enecarboxylate
CID 53364445
dimethyl (1R,8aS)-1-methyl-3-oxo-1,2,6,7,8,8a-hexahydroazulene-5,5-dicarboxylate
CID 71503831
dimethyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102293427
dimethyl (4S,5S)-4-ethenyl-10-methoxy-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 102293433
Methyl 6,6-dimethyl-4-[(9z)-octadec-9-enoyloxy]-2-oxocyclohex-3-ene-1-carboxylate
CID 129753826
dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539452
Methyl 6-cyclohexyl-4-methoxy-7-methylidene-2-oxobicyclo[3.2.1]oct-3-ene-1-carboxylate
CID 134842188

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate (CID 134842189) is methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate is C=C1C(CCCCC)C2CC1(C(=O)OC)C(=O)C=C2OC.
What is the InChIKey of methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate?
The InChIKey is FQLOGAXNRYTBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-6-7-8-12-11(2)17(16(19)21-4)10-13(12)14(20-3)9-15(17)18/h9,12-13H,2,5-8,10H2,1,3-4H3.
What are the key properties of methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate?
methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-7-methylidene-2-oxo-6-pentylbicyclo[3.2.1]oct-3-ene-1-carboxylate is sourced from PubChem (CID 134842189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).