3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate

C16H26O3 — CID 54060563

IUPAC3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate
SMILESCCC(C)C(=O)C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C16H26O3/c1-6-14(5)15(17)16(18)19-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3
InChIKeyLZJZXPVEVKXNBP-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.84
Rot. Bonds8

About 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate

3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate (PubChem CID 54060563) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate
PubChem CID54060563
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate
SMILESCCC(C)C(=O)C(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C16H26O3/c1-6-14(5)15(17)16(18)19-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3
InChIKeyLZJZXPVEVKXNBP-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.84
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-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate (CID 54060563) is 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate is CCC(C)C(=O)C(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate?
The InChIKey is LZJZXPVEVKXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-14(5)15(17)16(18)19-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate?
3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate has a molecular weight of 266.38 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 3-methyl-2-oxopentanoate is sourced from PubChem (CID 54060563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).