[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate

C19H26O2 — CID 118720724

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCc1ccccc1
InChIInChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-11,14H,7,9,12-13,15H2,1-3H3/b17-14-
InChIKeyRNXGADQWNZYSFZ-VKAVYKQESA-N
MW286.41 g/mol
LogP4.86
Rot. Bonds8

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate

[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate (PubChem CID 118720724) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate
PubChem CID118720724
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCc1ccccc1
InChIInChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-11,14H,7,9,12-13,15H2,1-3H3/b17-14-
InChIKeyRNXGADQWNZYSFZ-VKAVYKQESA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.86
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 [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate (CID 118720724) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate is CC(C)=CCC/C(C)=C\COC(=O)CCc1ccccc1.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate?
The InChIKey is RNXGADQWNZYSFZ-VKAVYKQESA-N. The full InChI is InChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-11,14H,7,9,12-13,15H2,1-3H3/b17-14-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-phenylpropanoate is sourced from PubChem (CID 118720724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).