methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H20O3 — CID 74407325

IUPACmethyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2(C)C(C)=CC1(C)C(=O)C2C
InChIInChI=1S/C14H20O3/c1-8-6-14(4)10(12(16)17-5)7-13(8,3)9(2)11(14)15/h6,9-10H,7H2,1-5H3
InChIKeyJVPPQPKZMWXMPK-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.36
Rot. Bonds1

About methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 74407325) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID74407325
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)C1CC2(C)C(C)=CC1(C)C(=O)C2C
InChIInChI=1S/C14H20O3/c1-8-6-14(4)10(12(16)17-5)7-13(8,3)9(2)11(14)15/h6,9-10H,7H2,1-5H3
InChIKeyJVPPQPKZMWXMPK-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Related Compounds

Methyl Abietate
CID 173058
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 609116
Ursonic acid methyl ester
CID 11317330
Methyl oleanonate
CID 10695622
Methyl abieta-7,13-dien-18-oate
CID 516981
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
Methyl isodextropimarate
CID 13710744
4-Isopropyl-7-methyl-3a,4,7,7a-tetrahydro-4,7-ethanoisobenzofuran-1,3-dione
CID 3092153
Methyl dihydroabietate
CID 22216196
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756

Frequently Asked Questions

What is the IUPAC name of methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 74407325) is methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)C1CC2(C)C(C)=CC1(C)C(=O)C2C.
What is the InChIKey of methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is JVPPQPKZMWXMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-6-14(4)10(12(16)17-5)7-13(8,3)9(2)11(14)15/h6,9-10H,7H2,1-5H3.
What are the key properties of methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4,5,8-tetramethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 74407325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).