[(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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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Sodium Benzoate
CID 517055
Benzyl acetate
CID 8785
Benzyl Cinnamate
CID 5273469
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Methyl Benzoate
CID 7150
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777

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).