oct-1-en-3-yl 2,2-dichloroacetate

C10H16Cl2O2 — CID 102074995

IUPACoct-1-en-3-yl 2,2-dichloroacetate
SMILESC=CC(CCCCC)OC(=O)C(Cl)Cl
InChIInChI=1S/C10H16Cl2O2/c1-3-5-6-7-8(4-2)14-10(13)9(11)12/h4,8-9H,2-3,5-7H2,1H3
InChIKeyARHPDCWZVVZUMP-UHFFFAOYSA-N
MW239.14 g/mol
LogP3.47
Rot. Bonds7

About oct-1-en-3-yl 2,2-dichloroacetate

oct-1-en-3-yl 2,2-dichloroacetate (PubChem CID 102074995) has the molecular formula C10H16Cl2O2 and a molecular weight of 239.14 g/mol. Its IUPAC name is oct-1-en-3-yl 2,2-dichloroacetate.

Molecular Properties

Compound Nameoct-1-en-3-yl 2,2-dichloroacetate
PubChem CID102074995
Molecular FormulaC10H16Cl2O2
Molecular Weight239.14 g/mol
Exact Mass238.05
IUPAC Nameoct-1-en-3-yl 2,2-dichloroacetate
SMILESC=CC(CCCCC)OC(=O)C(Cl)Cl
InChIInChI=1S/C10H16Cl2O2/c1-3-5-6-7-8(4-2)14-10(13)9(11)12/h4,8-9H,2-3,5-7H2,1H3
InChIKeyARHPDCWZVVZUMP-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-1-en-3-yl 2,2-dichloroacetate?
The IUPAC name of oct-1-en-3-yl 2,2-dichloroacetate (CID 102074995) is oct-1-en-3-yl 2,2-dichloroacetate.
What is the SMILES notation for oct-1-en-3-yl 2,2-dichloroacetate?
The canonical SMILES for oct-1-en-3-yl 2,2-dichloroacetate is C=CC(CCCCC)OC(=O)C(Cl)Cl.
What is the InChIKey of oct-1-en-3-yl 2,2-dichloroacetate?
The InChIKey is ARHPDCWZVVZUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl2O2/c1-3-5-6-7-8(4-2)14-10(13)9(11)12/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of oct-1-en-3-yl 2,2-dichloroacetate?
oct-1-en-3-yl 2,2-dichloroacetate has a molecular weight of 239.14 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl 2,2-dichloroacetate is sourced from PubChem (CID 102074995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).