bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate

C10H16Cl4O6 — CID 87326470

IUPACbis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate
SMILESCCC(Cl)(Cl)COC(=O)O.O=C(OCCCl)OCCCl
InChIInChI=1S/2C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7;1-2-5(6,7)3-10-4(8)9/h1-4H2;2-3H2,1H3,(H,8,9)
InChIKeySRVFKPCFVLGIHI-UHFFFAOYSA-N
MW374.04 g/mol
LogP3.88
Rot. Bonds7

About bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate

bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate (PubChem CID 87326470) has the molecular formula C10H16Cl4O6 and a molecular weight of 374.04 g/mol. Its IUPAC name is bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate.

Molecular Properties

Compound Namebis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate
PubChem CID87326470
Molecular FormulaC10H16Cl4O6
Molecular Weight374.04 g/mol
Exact Mass371.97
IUPAC Namebis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate
SMILESCCC(Cl)(Cl)COC(=O)O.O=C(OCCCl)OCCCl
InChIInChI=1S/2C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7;1-2-5(6,7)3-10-4(8)9/h1-4H2;2-3H2,1H3,(H,8,9)
InChIKeySRVFKPCFVLGIHI-UHFFFAOYSA-N
XLogP3.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.04
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate?
The IUPAC name of bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate (CID 87326470) is bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate.
What is the SMILES notation for bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate?
The canonical SMILES for bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate is CCC(Cl)(Cl)COC(=O)O.O=C(OCCCl)OCCCl.
What is the InChIKey of bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate?
The InChIKey is SRVFKPCFVLGIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7;1-2-5(6,7)3-10-4(8)9/h1-4H2;2-3H2,1H3,(H,8,9).
What are the key properties of bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate?
bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate has a molecular weight of 374.04 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) carbonate;2,2-dichlorobutyl hydrogen carbonate is sourced from PubChem (CID 87326470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).