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

C17H22O2 — CID 5353011

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccccc1
InChIInChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
InChIKeyYDVXYTIIPGKIJP-NTCAYCPXSA-N
MW258.36 g/mol
LogP4.54
Rot. Bonds6

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

[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate (PubChem CID 5353011) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
PubChem CID5353011
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccccc1
InChIInChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
InChIKeyYDVXYTIIPGKIJP-NTCAYCPXSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.54
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] benzoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate (CID 5353011) is [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate is CC(C)=CCC/C(C)=C/COC(=O)c1ccccc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate?
The InChIKey is YDVXYTIIPGKIJP-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] benzoate has a molecular weight of 258.36 g/mol, XLogP of 4.54, 6 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] benzoate is sourced from PubChem (CID 5353011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).