2,6-dimethyloct-7-en-2-yl 4-oxodecanoate

C20H36O3 — CID 54127097

IUPAC2,6-dimethyloct-7-en-2-yl 4-oxodecanoate
SMILESC=CC(C)CCCC(C)(C)OC(=O)CCC(=O)CCCCCC
InChIInChI=1S/C20H36O3/c1-6-8-9-10-13-18(21)14-15-19(22)23-20(4,5)16-11-12-17(3)7-2/h7,17H,2,6,8-16H2,1,3-5H3
InChIKeyNRSUPHXAWHORCH-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.62
Rot. Bonds14

About 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate

2,6-dimethyloct-7-en-2-yl 4-oxodecanoate (PubChem CID 54127097) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate.

Molecular Properties

Compound Name2,6-dimethyloct-7-en-2-yl 4-oxodecanoate
PubChem CID54127097
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name2,6-dimethyloct-7-en-2-yl 4-oxodecanoate
SMILESC=CC(C)CCCC(C)(C)OC(=O)CCC(=O)CCCCCC
InChIInChI=1S/C20H36O3/c1-6-8-9-10-13-18(21)14-15-19(22)23-20(4,5)16-11-12-17(3)7-2/h7,17H,2,6,8-16H2,1,3-5H3
InChIKeyNRSUPHXAWHORCH-UHFFFAOYSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate?
The IUPAC name of 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate (CID 54127097) is 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate.
What is the SMILES notation for 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate?
The canonical SMILES for 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate is C=CC(C)CCCC(C)(C)OC(=O)CCC(=O)CCCCCC.
What is the InChIKey of 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate?
The InChIKey is NRSUPHXAWHORCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-6-8-9-10-13-18(21)14-15-19(22)23-20(4,5)16-11-12-17(3)7-2/h7,17H,2,6,8-16H2,1,3-5H3.
What are the key properties of 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate?
2,6-dimethyloct-7-en-2-yl 4-oxodecanoate has a molecular weight of 324.51 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloct-7-en-2-yl 4-oxodecanoate is sourced from PubChem (CID 54127097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).