3,7-dimethyloct-6-enyl 2-oxopentanoate

C15H26O3 — CID 12965183

IUPAC3,7-dimethyloct-6-enyl 2-oxopentanoate
SMILESCCCC(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C15H26O3/c1-5-7-14(16)15(17)18-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
InChIKeyITONWBLTESQENH-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.67
Rot. Bonds9

About 3,7-dimethyloct-6-enyl 2-oxopentanoate

3,7-dimethyloct-6-enyl 2-oxopentanoate (PubChem CID 12965183) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-oxopentanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-oxopentanoate
PubChem CID12965183
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3,7-dimethyloct-6-enyl 2-oxopentanoate
SMILESCCCC(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C15H26O3/c1-5-7-14(16)15(17)18-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
InChIKeyITONWBLTESQENH-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.67
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-oxopentanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-oxopentanoate (CID 12965183) is 3,7-dimethyloct-6-enyl 2-oxopentanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-oxopentanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-oxopentanoate is CCCC(=O)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-oxopentanoate?
The InChIKey is ITONWBLTESQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-7-14(16)15(17)18-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-oxopentanoate?
3,7-dimethyloct-6-enyl 2-oxopentanoate has a molecular weight of 254.37 g/mol, XLogP of 3.67, 9 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-oxopentanoate is sourced from PubChem (CID 12965183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).