[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid

C19H34O4 — CID 175197593

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H24O2.C5H10O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3;1-3-4(2)5(6)7/h8,10H,5-7,9,11H2,1-4H3;4H,3H2,1-2H3,(H,6,7)/b13-10+;
InChIKeyKHEKDDYXXWNWME-RSGUCCNWSA-N
MW326.48 g/mol
LogP5.14
Rot. Bonds9

About [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid

[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid (PubChem CID 175197593) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid
PubChem CID175197593
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H24O2.C5H10O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3;1-3-4(2)5(6)7/h8,10H,5-7,9,11H2,1-4H3;4H,3H2,1-2H3,(H,6,7)/b13-10+;
InChIKeyKHEKDDYXXWNWME-RSGUCCNWSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.14
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] butanoate;2-methylbutanoic acid?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid (CID 175197593) is [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid is CCC(C)C(=O)O.CCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid?
The InChIKey is KHEKDDYXXWNWME-RSGUCCNWSA-N. The full InChI is InChI=1S/C14H24O2.C5H10O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3;1-3-4(2)5(6)7/h8,10H,5-7,9,11H2,1-4H3;4H,3H2,1-2H3,(H,6,7)/b13-10+;.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid?
[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid has a molecular weight of 326.48 g/mol, XLogP of 5.14, 9 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] butanoate;2-methylbutanoic acid is sourced from PubChem (CID 175197593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).