bis(2-chloro-3-methylbutyl) carbonate

C11H20Cl2O3 — CID 162517104

IUPACbis(2-chloro-3-methylbutyl) carbonate
SMILESCC(C)C(Cl)COC(=O)OCC(Cl)C(C)C
InChIInChI=1S/C11H20Cl2O3/c1-7(2)9(12)5-15-11(14)16-6-10(13)8(3)4/h7-10H,5-6H2,1-4H3
InChIKeyLMFNKQVYJOIYLL-UHFFFAOYSA-N
MW271.18 g/mol
LogP3.67
Rot. Bonds6

About bis(2-chloro-3-methylbutyl) carbonate

bis(2-chloro-3-methylbutyl) carbonate (PubChem CID 162517104) has the molecular formula C11H20Cl2O3 and a molecular weight of 271.18 g/mol. Its IUPAC name is bis(2-chloro-3-methylbutyl) carbonate.

Molecular Properties

Compound Namebis(2-chloro-3-methylbutyl) carbonate
PubChem CID162517104
Molecular FormulaC11H20Cl2O3
Molecular Weight271.18 g/mol
Exact Mass270.08
IUPAC Namebis(2-chloro-3-methylbutyl) carbonate
SMILESCC(C)C(Cl)COC(=O)OCC(Cl)C(C)C
InChIInChI=1S/C11H20Cl2O3/c1-7(2)9(12)5-15-11(14)16-6-10(13)8(3)4/h7-10H,5-6H2,1-4H3
InChIKeyLMFNKQVYJOIYLL-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 53.67
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-[(E)-but-2-en-2-yl]oxy-2-chloro-3-methylbutane
CID 154930139
bis(2-bromopropyl) carbonate
CID 87564450
2-bromo-4-chloro-5-methylhexanamide
CID 137380324
bis[2-(2-methoxypropoxy)propyl] carbonate
CID 139751195
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
(4-methylcyclohexyl)methyl 2-methylpropyl carbonate
CID 68661013
[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate
CID 88596961
hydroxy 2-methylpropyl carbonate
CID 140981524
2-chloropropyl acetate
CID 527885
2-methylpropyl piperidin-4-ylmethyl carbonate
CID 79338526
2-methylpropyl prop-2-enyl carbonate
CID 6420250
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239

Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-3-methylbutyl) carbonate?
The IUPAC name of bis(2-chloro-3-methylbutyl) carbonate (CID 162517104) is bis(2-chloro-3-methylbutyl) carbonate.
What is the SMILES notation for bis(2-chloro-3-methylbutyl) carbonate?
The canonical SMILES for bis(2-chloro-3-methylbutyl) carbonate is CC(C)C(Cl)COC(=O)OCC(Cl)C(C)C.
What is the InChIKey of bis(2-chloro-3-methylbutyl) carbonate?
The InChIKey is LMFNKQVYJOIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2O3/c1-7(2)9(12)5-15-11(14)16-6-10(13)8(3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of bis(2-chloro-3-methylbutyl) carbonate?
bis(2-chloro-3-methylbutyl) carbonate has a molecular weight of 271.18 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-3-methylbutyl) carbonate is sourced from PubChem (CID 162517104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).