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

C16H28O2 — CID 5362579

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11+
InChIKeyPFVYLGTZGQUUOT-SDNWHVSQSA-N
MW252.40 g/mol
LogP4.66
Rot. Bonds8

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate (PubChem CID 5362579) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate
PubChem CID5362579
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11+
InChIKeyPFVYLGTZGQUUOT-SDNWHVSQSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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] 2-ethylbutanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate (CID 5362579) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate is CCC(CC)C(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate?
The InChIKey is PFVYLGTZGQUUOT-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H28O2/c1-6-15(7-2)16(17)18-12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-ethylbutanoate has a molecular weight of 252.40 g/mol, XLogP of 4.66, 8 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] 2-ethylbutanoate is sourced from PubChem (CID 5362579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).