8-chlorooctyl 2,2-dichloroacetate

C10H17Cl3O2 — CID 13031329

IUPAC8-chlorooctyl 2,2-dichloroacetate
SMILESO=C(OCCCCCCCCCl)C(Cl)Cl
InChIInChI=1S/C10H17Cl3O2/c11-7-5-3-1-2-4-6-8-15-10(14)9(12)13/h9H,1-8H2
InChIKeyFDJHTHGSNGTWSO-UHFFFAOYSA-N
MW275.60 g/mol
LogP3.91
Rot. Bonds9

About 8-chlorooctyl 2,2-dichloroacetate

8-chlorooctyl 2,2-dichloroacetate (PubChem CID 13031329) has the molecular formula C10H17Cl3O2 and a molecular weight of 275.60 g/mol. Its IUPAC name is 8-chlorooctyl 2,2-dichloroacetate.

Molecular Properties

Compound Name8-chlorooctyl 2,2-dichloroacetate
PubChem CID13031329
Molecular FormulaC10H17Cl3O2
Molecular Weight275.60 g/mol
Exact Mass274.03
IUPAC Name8-chlorooctyl 2,2-dichloroacetate
SMILESO=C(OCCCCCCCCCl)C(Cl)Cl
InChIInChI=1S/C10H17Cl3O2/c11-7-5-3-1-2-4-6-8-15-10(14)9(12)13/h9H,1-8H2
InChIKeyFDJHTHGSNGTWSO-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.60
LogP ≤ 53.91
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'}

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Related Compounds

5-chloropentyl methyl carbonate
CID 103970733
8-chlorooctyl acetate
CID 527879
bis(4-chlorobutyl) butanedioate
CID 87755662
6-chlorohexyl 2,2,2-trichloroacetate
CID 13030378
6-chlorohexyl propan-2-yl carbonate
CID 107708041
bis(4-chlorobutyl) hexanedioate
CID 21195037
8-chlorooctyl ethyl carbonate
CID 91699397
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate
CID 91692487
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113

Frequently Asked Questions

What is the IUPAC name of 8-chlorooctyl 2,2-dichloroacetate?
The IUPAC name of 8-chlorooctyl 2,2-dichloroacetate (CID 13031329) is 8-chlorooctyl 2,2-dichloroacetate.
What is the SMILES notation for 8-chlorooctyl 2,2-dichloroacetate?
The canonical SMILES for 8-chlorooctyl 2,2-dichloroacetate is O=C(OCCCCCCCCCl)C(Cl)Cl.
What is the InChIKey of 8-chlorooctyl 2,2-dichloroacetate?
The InChIKey is FDJHTHGSNGTWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl3O2/c11-7-5-3-1-2-4-6-8-15-10(14)9(12)13/h9H,1-8H2.
What are the key properties of 8-chlorooctyl 2,2-dichloroacetate?
8-chlorooctyl 2,2-dichloroacetate has a molecular weight of 275.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorooctyl 2,2-dichloroacetate is sourced from PubChem (CID 13031329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).