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

C22H26O2 — CID 118720723

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate
SMILESCC(C)=CCC/C(C)=C\COC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H26O2/c1-17(2)7-6-8-18(3)13-14-24-22(23)16-19-11-12-20-9-4-5-10-21(20)15-19/h4-5,7,9-13,15H,6,8,14,16H2,1-3H3/b18-13-
InChIKeyOBAINAGKLSFSNU-AQTBWJFISA-N
MW322.45 g/mol
LogP5.62
Rot. Bonds7

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

[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate (PubChem CID 118720723) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate
PubChem CID118720723
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate
SMILESCC(C)=CCC/C(C)=C\COC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H26O2/c1-17(2)7-6-8-18(3)13-14-24-22(23)16-19-11-12-20-9-4-5-10-21(20)15-19/h4-5,7,9-13,15H,6,8,14,16H2,1-3H3/b18-13-
InChIKeyOBAINAGKLSFSNU-AQTBWJFISA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.62
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] 2-naphthalen-2-ylacetate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate (CID 118720723) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate is CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate?
The InChIKey is OBAINAGKLSFSNU-AQTBWJFISA-N. The full InChI is InChI=1S/C22H26O2/c1-17(2)7-6-8-18(3)13-14-24-22(23)16-19-11-12-20-9-4-5-10-21(20)15-19/h4-5,7,9-13,15H,6,8,14,16H2,1-3H3/b18-13-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate has a molecular weight of 322.45 g/mol, XLogP of 5.62, 7 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] 2-naphthalen-2-ylacetate is sourced from PubChem (CID 118720723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).