bis(1-chlorohexan-3-yl) carbonate

C13H24Cl2O3 — CID 88995884

IUPACbis(1-chlorohexan-3-yl) carbonate
SMILESCCCC(CCCl)OC(=O)OC(CCC)CCCl
InChIInChI=1S/C13H24Cl2O3/c1-3-5-11(7-9-14)17-13(16)18-12(6-4-2)8-10-15/h11-12H,3-10H2,1-2H3
InChIKeyIGGGOAMYKJCFNV-UHFFFAOYSA-N
MW299.24 g/mol
LogP4.73
Rot. Bonds10

About bis(1-chlorohexan-3-yl) carbonate

bis(1-chlorohexan-3-yl) carbonate (PubChem CID 88995884) has the molecular formula C13H24Cl2O3 and a molecular weight of 299.24 g/mol. Its IUPAC name is bis(1-chlorohexan-3-yl) carbonate.

Molecular Properties

Compound Namebis(1-chlorohexan-3-yl) carbonate
PubChem CID88995884
Molecular FormulaC13H24Cl2O3
Molecular Weight299.24 g/mol
Exact Mass298.11
IUPAC Namebis(1-chlorohexan-3-yl) carbonate
SMILESCCCC(CCCl)OC(=O)OC(CCC)CCCl
InChIInChI=1S/C13H24Cl2O3/c1-3-5-11(7-9-14)17-13(16)18-12(6-4-2)8-10-15/h11-12H,3-10H2,1-2H3
InChIKeyIGGGOAMYKJCFNV-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl heptan-4-yl carbonate
CID 143752690
1-chloroethyl hexan-3-yl carbonate
CID 144755490
(313C)heptan-4-yl acetate
CID 117065532
diheptan-3-yl carbonate
CID 87131933
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
tert-butyl decan-4-yl carbonate
CID 88667315
1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate
CID 91706307
[(5R)-1-chlorononan-5-yl] acetate
CID 129368430
heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate
CID 91723636
1-tert-butylperoxycarbonyloxyhexan-3-yl (2-methylpropan-2-yl)oxy carbonate
CID 139754900
(4S)-4-acetyloxyheptanoic acid
CID 166058872
nonadecan-4-yl hydrogen carbonate
CID 87300318

Frequently Asked Questions

What is the IUPAC name of bis(1-chlorohexan-3-yl) carbonate?
The IUPAC name of bis(1-chlorohexan-3-yl) carbonate (CID 88995884) is bis(1-chlorohexan-3-yl) carbonate.
What is the SMILES notation for bis(1-chlorohexan-3-yl) carbonate?
The canonical SMILES for bis(1-chlorohexan-3-yl) carbonate is CCCC(CCCl)OC(=O)OC(CCC)CCCl.
What is the InChIKey of bis(1-chlorohexan-3-yl) carbonate?
The InChIKey is IGGGOAMYKJCFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Cl2O3/c1-3-5-11(7-9-14)17-13(16)18-12(6-4-2)8-10-15/h11-12H,3-10H2,1-2H3.
What are the key properties of bis(1-chlorohexan-3-yl) carbonate?
bis(1-chlorohexan-3-yl) carbonate has a molecular weight of 299.24 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chlorohexan-3-yl) carbonate is sourced from PubChem (CID 88995884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).