bis(trichloromethyl) carbonate;2-propan-2-yloxypropane

C9H14Cl6O4 — CID 175047410

IUPACbis(trichloromethyl) carbonate;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C6H14O.C3Cl6O3/c1-5(2)7-6(3)4;4-2(5,6)11-1(10)12-3(7,8)9/h5-6H,1-4H3;
InChIKeyMIAPQDJUUSTQRF-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.61
Rot. Bonds2

About bis(trichloromethyl) carbonate;2-propan-2-yloxypropane

bis(trichloromethyl) carbonate;2-propan-2-yloxypropane (PubChem CID 175047410) has the molecular formula C9H14Cl6O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is bis(trichloromethyl) carbonate;2-propan-2-yloxypropane.

Molecular Properties

Compound Namebis(trichloromethyl) carbonate;2-propan-2-yloxypropane
PubChem CID175047410
Molecular FormulaC9H14Cl6O4
Molecular Weight398.93 g/mol
Exact Mass395.90
IUPAC Namebis(trichloromethyl) carbonate;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C6H14O.C3Cl6O3/c1-5(2)7-6(3)4;4-2(5,6)11-1(10)12-3(7,8)9/h5-6H,1-4H3;
InChIKeyMIAPQDJUUSTQRF-UHFFFAOYSA-N
XLogP5.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trichloromethyl) carbonate;2-propan-2-yloxypropane?
The IUPAC name of bis(trichloromethyl) carbonate;2-propan-2-yloxypropane (CID 175047410) is bis(trichloromethyl) carbonate;2-propan-2-yloxypropane.
What is the SMILES notation for bis(trichloromethyl) carbonate;2-propan-2-yloxypropane?
The canonical SMILES for bis(trichloromethyl) carbonate;2-propan-2-yloxypropane is CC(C)OC(C)C.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of bis(trichloromethyl) carbonate;2-propan-2-yloxypropane?
The InChIKey is MIAPQDJUUSTQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C3Cl6O3/c1-5(2)7-6(3)4;4-2(5,6)11-1(10)12-3(7,8)9/h5-6H,1-4H3;.
What are the key properties of bis(trichloromethyl) carbonate;2-propan-2-yloxypropane?
bis(trichloromethyl) carbonate;2-propan-2-yloxypropane has a molecular weight of 398.93 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trichloromethyl) carbonate;2-propan-2-yloxypropane is sourced from PubChem (CID 175047410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).