bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate

C15H24Cl2O5 — CID 88995782

IUPACbis[2-chloro-1-(oxan-4-yl)ethyl] carbonate
SMILESO=C(OC(CCl)C1CCOCC1)OC(CCl)C1CCOCC1
InChIInChI=1S/C15H24Cl2O5/c16-9-13(11-1-5-19-6-2-11)21-15(18)22-14(10-17)12-3-7-20-8-4-12/h11-14H,1-10H2
InChIKeyBQXPHSYCDSKQJJ-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.21
Rot. Bonds6

About bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate

bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate (PubChem CID 88995782) has the molecular formula C15H24Cl2O5 and a molecular weight of 355.26 g/mol. Its IUPAC name is bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate.

Molecular Properties

Compound Namebis[2-chloro-1-(oxan-4-yl)ethyl] carbonate
PubChem CID88995782
Molecular FormulaC15H24Cl2O5
Molecular Weight355.26 g/mol
Exact Mass354.10
IUPAC Namebis[2-chloro-1-(oxan-4-yl)ethyl] carbonate
SMILESO=C(OC(CCl)C1CCOCC1)OC(CCl)C1CCOCC1
InChIInChI=1S/C15H24Cl2O5/c16-9-13(11-1-5-19-6-2-11)21-15(18)22-14(10-17)12-3-7-20-8-4-12/h11-14H,1-10H2
InChIKeyBQXPHSYCDSKQJJ-UHFFFAOYSA-N
XLogP3.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
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-chloro-1-(oxan-4-yl)ethyl] carbonate?
The IUPAC name of bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate (CID 88995782) is bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate.
What is the SMILES notation for bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate?
The canonical SMILES for bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate is O=C(OC(CCl)C1CCOCC1)OC(CCl)C1CCOCC1.
What is the InChIKey of bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate?
The InChIKey is BQXPHSYCDSKQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Cl2O5/c16-9-13(11-1-5-19-6-2-11)21-15(18)22-14(10-17)12-3-7-20-8-4-12/h11-14H,1-10H2.
What are the key properties of bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate?
bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate has a molecular weight of 355.26 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-chloro-1-(oxan-4-yl)ethyl] carbonate is sourced from PubChem (CID 88995782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).