3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate

C19H30O3 — CID 18336667

IUPAC3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate
SMILESCC(C)=CCCC(C)CCOC(=O)C(=O)C1CC2CCC1C2
InChIInChI=1S/C19H30O3/c1-13(2)5-4-6-14(3)9-10-22-19(21)18(20)17-12-15-7-8-16(17)11-15/h5,14-17H,4,6-12H2,1-3H3
InChIKeySKKWTGLYSZOYDT-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds8

About 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate

3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate (PubChem CID 18336667) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate
PubChem CID18336667
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate
SMILESCC(C)=CCCC(C)CCOC(=O)C(=O)C1CC2CCC1C2
InChIInChI=1S/C19H30O3/c1-13(2)5-4-6-14(3)9-10-22-19(21)18(20)17-12-15-7-8-16(17)11-15/h5,14-17H,4,6-12H2,1-3H3
InChIKeySKKWTGLYSZOYDT-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate (CID 18336667) is 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate is CC(C)=CCCC(C)CCOC(=O)C(=O)C1CC2CCC1C2.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate?
The InChIKey is SKKWTGLYSZOYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-13(2)5-4-6-14(3)9-10-22-19(21)18(20)17-12-15-7-8-16(17)11-15/h5,14-17H,4,6-12H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate?
3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2-(2-bicyclo[2.2.1]heptanyl)-2-oxoacetate is sourced from PubChem (CID 18336667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).