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

C14H24O2 — CID 5355856

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
SMILESCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
InChIKeyZSBOMYJPSRFZAL-JLHYYAGUSA-N
MW224.34 g/mol
LogP4.02
Rot. Bonds7

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

[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate (PubChem CID 5355856) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
PubChem CID5355856
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
SMILESCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
InChIKeyZSBOMYJPSRFZAL-JLHYYAGUSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Geranyl Acetate
CID 1549026
Gefarnate
CID 5282182
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Neryl acetate
CID 1549025
Neryl butyrate
CID 5352162
trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate (CID 5355856) is [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate is CCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate?
The InChIKey is ZSBOMYJPSRFZAL-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate has a molecular weight of 224.34 g/mol, XLogP of 4.02, 7 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] butanoate is sourced from PubChem (CID 5355856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).