[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate

C17H30O2 — CID 6450452

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate
SMILESCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+
InChIKeyNSMHPPLPBQPIQJ-DTQAZKPQSA-N
MW266.42 g/mol
LogP5.19
Rot. Bonds10

About [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate

[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate (PubChem CID 6450452) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate
PubChem CID6450452
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate
SMILESCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+
InChIKeyNSMHPPLPBQPIQJ-DTQAZKPQSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate (CID 6450452) is [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate is CCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate?
The InChIKey is NSMHPPLPBQPIQJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate has a molecular weight of 266.42 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] heptanoate is sourced from PubChem (CID 6450452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).