bis(trichloromethyl) carbonate;hexane

C9H14Cl6O3 — CID 175323267

IUPACbis(trichloromethyl) carbonate;hexane
SMILESCCCCCC.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C6H14.C3Cl6O3/c1-3-5-6-4-2;4-2(5,6)11-1(10)12-3(7,8)9/h3-6H2,1-2H3;
InChIKeyGESZXLIXWYXWCC-UHFFFAOYSA-N
MW382.93 g/mol
LogP6.38
Rot. Bonds3

About bis(trichloromethyl) carbonate;hexane

bis(trichloromethyl) carbonate;hexane (PubChem CID 175323267) has the molecular formula C9H14Cl6O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is bis(trichloromethyl) carbonate;hexane.

Molecular Properties

Compound Namebis(trichloromethyl) carbonate;hexane
PubChem CID175323267
Molecular FormulaC9H14Cl6O3
Molecular Weight382.93 g/mol
Exact Mass379.91
IUPAC Namebis(trichloromethyl) carbonate;hexane
SMILESCCCCCC.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C6H14.C3Cl6O3/c1-3-5-6-4-2;4-2(5,6)11-1(10)12-3(7,8)9/h3-6H2,1-2H3;
InChIKeyGESZXLIXWYXWCC-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.93
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(trichloromethyl) carbonate;formic acid
CID 174468899
3-chlorooctan-3-yl acetate
CID 142628570
1,2-dichloropropan-2-yl hexanoate
CID 525091
carbonic acid;bis(hexane)
CID 173367789
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
hexane;oxomercury
CID 174814256
hexane;hypochlorous acid
CID 88775298
bis(2-chloropropan-2-yl) carbonate
CID 88655151
tert-butyl hydrogen carbonate;octane
CID 174792423
1,2-dichloropropan-2-yl heptanoate
CID 525096
butyl 2,2,2-trichloroethyl carbonate
CID 6420663

Frequently Asked Questions

What is the IUPAC name of bis(trichloromethyl) carbonate;hexane?
The IUPAC name of bis(trichloromethyl) carbonate;hexane (CID 175323267) is bis(trichloromethyl) carbonate;hexane.
What is the SMILES notation for bis(trichloromethyl) carbonate;hexane?
The canonical SMILES for bis(trichloromethyl) carbonate;hexane is CCCCCC.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of bis(trichloromethyl) carbonate;hexane?
The InChIKey is GESZXLIXWYXWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C3Cl6O3/c1-3-5-6-4-2;4-2(5,6)11-1(10)12-3(7,8)9/h3-6H2,1-2H3;.
What are the key properties of bis(trichloromethyl) carbonate;hexane?
bis(trichloromethyl) carbonate;hexane has a molecular weight of 382.93 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trichloromethyl) carbonate;hexane is sourced from PubChem (CID 175323267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).