[(4E)-2,5-dimethylocta-4,7-dienyl] propanoate

C13H22O2 — CID 101283020

IUPAC[(4E)-2,5-dimethylocta-4,7-dienyl] propanoate
SMILESC=CC/C(C)=C/CC(C)COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-11(3)8-9-12(4)10-15-13(14)6-2/h5,8,12H,1,6-7,9-10H2,2-4H3/b11-8+
InChIKeyBPRAVZBKCGCNDJ-DHZHZOJOSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds7

About [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate

[(4E)-2,5-dimethylocta-4,7-dienyl] propanoate (PubChem CID 101283020) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate.

Molecular Properties

Compound Name[(4E)-2,5-dimethylocta-4,7-dienyl] propanoate
PubChem CID101283020
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(4E)-2,5-dimethylocta-4,7-dienyl] propanoate
SMILESC=CC/C(C)=C/CC(C)COC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-7-11(3)8-9-12(4)10-15-13(14)6-2/h5,8,12H,1,6-7,9-10H2,2-4H3/b11-8+
InChIKeyBPRAVZBKCGCNDJ-DHZHZOJOSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
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 [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate?
The IUPAC name of [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate (CID 101283020) is [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate.
What is the SMILES notation for [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate?
The canonical SMILES for [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate is C=CC/C(C)=C/CC(C)COC(=O)CC.
What is the InChIKey of [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate?
The InChIKey is BPRAVZBKCGCNDJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-11(3)8-9-12(4)10-15-13(14)6-2/h5,8,12H,1,6-7,9-10H2,2-4H3/b11-8+.
What are the key properties of [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate?
[(4E)-2,5-dimethylocta-4,7-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2,5-dimethylocta-4,7-dienyl] propanoate is sourced from PubChem (CID 101283020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).