carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)

C19H32Cl6O9 — CID 175494657

IUPACcarbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)
SMILESCCC(Cl)COC(=O)OCC(Cl)(Cl)CC.CCC(Cl)COC(=O)OCC(Cl)(Cl)CC.O=C(O)O
InChIInChI=1S/2C9H15Cl3O3.CH2O3/c2*1-3-7(10)5-14-8(13)15-6-9(11,12)4-2;2-1(3)4/h2*7H,3-6H2,1-2H3;(H2,2,3,4)
InChIKeyVMAHRSKPZZGMSH-UHFFFAOYSA-N
MW617.17 g/mol
LogP7.70
Rot. Bonds12

About carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)

carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate) (PubChem CID 175494657) has the molecular formula C19H32Cl6O9 and a molecular weight of 617.17 g/mol. Its IUPAC name is carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate).

Molecular Properties

Compound Namecarbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)
PubChem CID175494657
Molecular FormulaC19H32Cl6O9
Molecular Weight617.17 g/mol
Exact Mass614.02
IUPAC Namecarbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)
SMILESCCC(Cl)COC(=O)OCC(Cl)(Cl)CC.CCC(Cl)COC(=O)OCC(Cl)(Cl)CC.O=C(O)O
InChIInChI=1S/2C9H15Cl3O3.CH2O3/c2*1-3-7(10)5-14-8(13)15-6-9(11,12)4-2;2-1(3)4/h2*7H,3-6H2,1-2H3;(H2,2,3,4)
InChIKeyVMAHRSKPZZGMSH-UHFFFAOYSA-N
XLogP7.70
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.17
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)?
The IUPAC name of carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate) (CID 175494657) is carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate).
What is the SMILES notation for carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)?
The canonical SMILES for carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate) is CCC(Cl)COC(=O)OCC(Cl)(Cl)CC.CCC(Cl)COC(=O)OCC(Cl)(Cl)CC.O=C(O)O.
What is the InChIKey of carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)?
The InChIKey is VMAHRSKPZZGMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15Cl3O3.CH2O3/c2*1-3-7(10)5-14-8(13)15-6-9(11,12)4-2;2-1(3)4/h2*7H,3-6H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate)?
carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate) has a molecular weight of 617.17 g/mol, XLogP of 7.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis(2-chlorobutyl 2,2-dichlorobutyl carbonate) is sourced from PubChem (CID 175494657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).