[(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid

C26H44O4 — CID 175775542

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid
SMILESCC(C)=CCC/C(C)=C/CC(C)C(=O)O.CCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/2C13H22O2/c1-10(2)6-5-7-11(3)8-9-12(4)13(14)15;1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h6,8,12H,5,7,9H2,1-4H3,(H,14,15);7,9H,5-6,8,10H2,1-4H3/b11-8+;12-9+
InChIKeyVFSABWZPSGNGDJ-FBDYMYQUSA-N
MW420.63 g/mol
LogP7.42
Rot. Bonds12

About [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid

[(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid (PubChem CID 175775542) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid
PubChem CID175775542
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid
SMILESCC(C)=CCC/C(C)=C/CC(C)C(=O)O.CCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/2C13H22O2/c1-10(2)6-5-7-11(3)8-9-12(4)13(14)15;1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h6,8,12H,5,7,9H2,1-4H3,(H,14,15);7,9H,5-6,8,10H2,1-4H3/b11-8+;12-9+
InChIKeyVFSABWZPSGNGDJ-FBDYMYQUSA-N
XLogP7.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid (CID 175775542) is [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid is CC(C)=CCC/C(C)=C/CC(C)C(=O)O.CCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid?
The InChIKey is VFSABWZPSGNGDJ-FBDYMYQUSA-N. The full InChI is InChI=1S/2C13H22O2/c1-10(2)6-5-7-11(3)8-9-12(4)13(14)15;1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h6,8,12H,5,7,9H2,1-4H3,(H,14,15);7,9H,5-6,8,10H2,1-4H3/b11-8+;12-9+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid?
[(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid has a molecular weight of 420.63 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 175775542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).