[(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate

C10H14Cl2O2 — CID 88644350

IUPAC[(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC=C(Cl)Cl
InChIInChI=1S/C10H14Cl2O2/c1-8(4-3-5-10(11)12)6-7-14-9(2)13/h5-6H,3-4,7H2,1-2H3/b8-6+
InChIKeyGQMGHDIEONIFDZ-SOFGYWHQSA-N
MW237.13 g/mol
LogP3.60
Rot. Bonds5

About [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate

[(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate (PubChem CID 88644350) has the molecular formula C10H14Cl2O2 and a molecular weight of 237.13 g/mol. Its IUPAC name is [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate
PubChem CID88644350
Molecular FormulaC10H14Cl2O2
Molecular Weight237.13 g/mol
Exact Mass236.04
IUPAC Name[(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC=C(Cl)Cl
InChIInChI=1S/C10H14Cl2O2/c1-8(4-3-5-10(11)12)6-7-14-9(2)13/h5-6H,3-4,7H2,1-2H3/b8-6+
InChIKeyGQMGHDIEONIFDZ-SOFGYWHQSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate?
The IUPAC name of [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate (CID 88644350) is [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate?
The canonical SMILES for [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CCC=C(Cl)Cl.
What is the InChIKey of [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate?
The InChIKey is GQMGHDIEONIFDZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H14Cl2O2/c1-8(4-3-5-10(11)12)6-7-14-9(2)13/h5-6H,3-4,7H2,1-2H3/b8-6+.
What are the key properties of [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate?
[(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate has a molecular weight of 237.13 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-7,7-dichloro-3-methylhepta-2,6-dienyl] acetate is sourced from PubChem (CID 88644350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).