1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate

C10H14Cl4O5 — CID 88720707

IUPAC1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate
SMILESO=C(OC(Cl)CCCl)C(=O)OC(CCCl)OCCCl
InChIInChI=1S/C10H14Cl4O5/c11-3-1-7(14)18-9(15)10(16)19-8(2-4-12)17-6-5-13/h7-8H,1-6H2
InChIKeyZMAYGDMHXGMCQO-UHFFFAOYSA-N
MW356.03 g/mol
LogP2.48
Rot. Bonds9

About 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate

1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate (PubChem CID 88720707) has the molecular formula C10H14Cl4O5 and a molecular weight of 356.03 g/mol. Its IUPAC name is 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate.

Molecular Properties

Compound Name1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate
PubChem CID88720707
Molecular FormulaC10H14Cl4O5
Molecular Weight356.03 g/mol
Exact Mass353.96
IUPAC Name1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate
SMILESO=C(OC(Cl)CCCl)C(=O)OC(CCCl)OCCCl
InChIInChI=1S/C10H14Cl4O5/c11-3-1-7(14)18-9(15)10(16)19-8(2-4-12)17-6-5-13/h7-8H,1-6H2
InChIKeyZMAYGDMHXGMCQO-UHFFFAOYSA-N
XLogP2.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.03
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-chloro-1-(4-oxohex-5-enoxy)propoxy]hex-1-en-3-one
CID 158653492
2-[2,2-bis(2-chloroethoxy)ethoxy]-1,1-bis(2-chloroethoxy)ethane
CID 87064578
dichloromethane;3,5-dichloropentan-2-one
CID 174884835
bis[(1R)-1,3-dichloropropyl] [(1S)-1,3-dichloropropyl] phosphate
CID 99116567
(2S)-2-(2-chloroethoxy)butanoic acid
CID 97304350
1-chloroethyl 2-chloroethyl carbonate
CID 87128668
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate
CID 87184704
propan-2-yl 6,8-dichlorooctanoate
CID 168876049
1-chloro-2-(difluoromethoxy)ethane
CID 88775402
4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
3-(2-chloroethyl)-5-propan-2-yloxypentan-2-one
CID 103344126

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate?
The IUPAC name of 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate (CID 88720707) is 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate.
What is the SMILES notation for 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate?
The canonical SMILES for 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate is O=C(OC(Cl)CCCl)C(=O)OC(CCCl)OCCCl.
What is the InChIKey of 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate?
The InChIKey is ZMAYGDMHXGMCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl4O5/c11-3-1-7(14)18-9(15)10(16)19-8(2-4-12)17-6-5-13/h7-8H,1-6H2.
What are the key properties of 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate?
1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate has a molecular weight of 356.03 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-chloro-1-(2-chloroethoxy)propyl] 2-O-(1,3-dichloropropyl) oxalate is sourced from PubChem (CID 88720707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).