bis(1-chloro-2,2-dimethylpropyl) carbonate

C11H20Cl2O3 — CID 87652790

IUPACbis(1-chloro-2,2-dimethylpropyl) carbonate
SMILESCC(C)(C)C(Cl)OC(=O)OC(Cl)C(C)(C)C
InChIInChI=1S/C11H20Cl2O3/c1-10(2,3)7(12)15-9(14)16-8(13)11(4,5)6/h7-8H,1-6H3
InChIKeyLXGSVOBAOUIRDW-UHFFFAOYSA-N
MW271.18 g/mol
LogP4.36
Rot. Bonds2

About bis(1-chloro-2,2-dimethylpropyl) carbonate

bis(1-chloro-2,2-dimethylpropyl) carbonate (PubChem CID 87652790) has the molecular formula C11H20Cl2O3 and a molecular weight of 271.18 g/mol. Its IUPAC name is bis(1-chloro-2,2-dimethylpropyl) carbonate.

Molecular Properties

Compound Namebis(1-chloro-2,2-dimethylpropyl) carbonate
PubChem CID87652790
Molecular FormulaC11H20Cl2O3
Molecular Weight271.18 g/mol
Exact Mass270.08
IUPAC Namebis(1-chloro-2,2-dimethylpropyl) carbonate
SMILESCC(C)(C)C(Cl)OC(=O)OC(Cl)C(C)(C)C
InChIInChI=1S/C11H20Cl2O3/c1-10(2,3)7(12)15-9(14)16-8(13)11(4,5)6/h7-8H,1-6H3
InChIKeyLXGSVOBAOUIRDW-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 54.36
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

(1-chloro-2,2-dimethylpropyl) carbonochloridate
CID 126482530
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574
[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate
CID 87610614
4-chloro-2,2,5,5-tetramethylhexan-3-one
CID 11183114
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
(1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate
CID 139547496
3-methylbutan-2-yl propan-2-yl carbonate
CID 23388328

Frequently Asked Questions

What is the IUPAC name of bis(1-chloro-2,2-dimethylpropyl) carbonate?
The IUPAC name of bis(1-chloro-2,2-dimethylpropyl) carbonate (CID 87652790) is bis(1-chloro-2,2-dimethylpropyl) carbonate.
What is the SMILES notation for bis(1-chloro-2,2-dimethylpropyl) carbonate?
The canonical SMILES for bis(1-chloro-2,2-dimethylpropyl) carbonate is CC(C)(C)C(Cl)OC(=O)OC(Cl)C(C)(C)C.
What is the InChIKey of bis(1-chloro-2,2-dimethylpropyl) carbonate?
The InChIKey is LXGSVOBAOUIRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2O3/c1-10(2,3)7(12)15-9(14)16-8(13)11(4,5)6/h7-8H,1-6H3.
What are the key properties of bis(1-chloro-2,2-dimethylpropyl) carbonate?
bis(1-chloro-2,2-dimethylpropyl) carbonate has a molecular weight of 271.18 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloro-2,2-dimethylpropyl) carbonate is sourced from PubChem (CID 87652790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).