[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate

C18H23ClO2 — CID 118720709

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)13-16-7-9-17(19)10-8-16/h5,7-11H,4,6,12-13H2,1-3H3/b15-11+
InChIKeyKVXLYQARERQHCG-RVDMUPIBSA-N
MW306.83 g/mol
LogP5.12
Rot. Bonds7

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate (PubChem CID 118720709) has the molecular formula C18H23ClO2 and a molecular weight of 306.83 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate
PubChem CID118720709
Molecular FormulaC18H23ClO2
Molecular Weight306.83 g/mol
Exact Mass306.14
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)13-16-7-9-17(19)10-8-16/h5,7-11H,4,6,12-13H2,1-3H3/b15-11+
InChIKeyKVXLYQARERQHCG-RVDMUPIBSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.83
LogP ≤ 55.12
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] 2-(4-chlorophenyl)acetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate (CID 118720709) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate is CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate?
The InChIKey is KVXLYQARERQHCG-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H23ClO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)13-16-7-9-17(19)10-8-16/h5,7-11H,4,6,12-13H2,1-3H3/b15-11+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-chlorophenyl)acetate has a molecular weight of 306.83 g/mol, XLogP of 5.12, 7 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] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 118720709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).