butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate

C15H31ClO6 — CID 158328387

IUPACbutan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate
SMILESCCC(C)O.CCC(C)OC(=O)Cl.CCC(C)OC(=O)OC
InChIInChI=1S/C6H12O3.C5H9ClO2.C4H10O/c1-4-5(2)9-6(7)8-3;1-3-4(2)8-5(6)7;1-3-4(2)5/h5H,4H2,1-3H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyGPRTZTMCHLZHBJ-UHFFFAOYSA-N
MW342.86 g/mol
LogP4.51
Rot. Bonds5

About butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate

butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate (PubChem CID 158328387) has the molecular formula C15H31ClO6 and a molecular weight of 342.86 g/mol. Its IUPAC name is butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate.

Molecular Properties

Compound Namebutan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate
PubChem CID158328387
Molecular FormulaC15H31ClO6
Molecular Weight342.86 g/mol
Exact Mass342.18
IUPAC Namebutan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate
SMILESCCC(C)O.CCC(C)OC(=O)Cl.CCC(C)OC(=O)OC
InChIInChI=1S/C6H12O3.C5H9ClO2.C4H10O/c1-4-5(2)9-6(7)8-3;1-3-4(2)8-5(6)7;1-3-4(2)5/h5H,4H2,1-3H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyGPRTZTMCHLZHBJ-UHFFFAOYSA-N
XLogP4.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate?
The IUPAC name of butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate (CID 158328387) is butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate.
What is the SMILES notation for butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate?
The canonical SMILES for butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate is CCC(C)O.CCC(C)OC(=O)Cl.CCC(C)OC(=O)OC.
What is the InChIKey of butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate?
The InChIKey is GPRTZTMCHLZHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C5H9ClO2.C4H10O/c1-4-5(2)9-6(7)8-3;1-3-4(2)8-5(6)7;1-3-4(2)5/h5H,4H2,1-3H3;4H,3H2,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate?
butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate has a molecular weight of 342.86 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;butan-2-yl carbonochloridate;butan-2-yl methyl carbonate is sourced from PubChem (CID 158328387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).