[2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate

C12H20Cl2O3 — CID 101459445

IUPAC[2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate
SMILESCC(=O)OC(OCC=C(C)C)C(Cl)(Cl)C(C)C
InChIInChI=1S/C12H20Cl2O3/c1-8(2)6-7-16-11(17-10(5)15)12(13,14)9(3)4/h6,9,11H,7H2,1-5H3
InChIKeyOXAVSKQZBWPODH-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.69
Rot. Bonds6

About [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate

[2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate (PubChem CID 101459445) has the molecular formula C12H20Cl2O3 and a molecular weight of 283.19 g/mol. Its IUPAC name is [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate.

Molecular Properties

Compound Name[2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate
PubChem CID101459445
Molecular FormulaC12H20Cl2O3
Molecular Weight283.19 g/mol
Exact Mass282.08
IUPAC Name[2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate
SMILESCC(=O)OC(OCC=C(C)C)C(Cl)(Cl)C(C)C
InChIInChI=1S/C12H20Cl2O3/c1-8(2)6-7-16-11(17-10(5)15)12(13,14)9(3)4/h6,9,11H,7H2,1-5H3
InChIKeyOXAVSKQZBWPODH-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate?
The IUPAC name of [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate (CID 101459445) is [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate.
What is the SMILES notation for [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate?
The canonical SMILES for [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate is CC(=O)OC(OCC=C(C)C)C(Cl)(Cl)C(C)C.
What is the InChIKey of [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate?
The InChIKey is OXAVSKQZBWPODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2O3/c1-8(2)6-7-16-11(17-10(5)15)12(13,14)9(3)4/h6,9,11H,7H2,1-5H3.
What are the key properties of [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate?
[2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate has a molecular weight of 283.19 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dichloro-3-methyl-1-(3-methylbut-2-enoxy)butyl] acetate is sourced from PubChem (CID 101459445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).