[(2R)-butan-2-yl] carbonochloridate

C5H9ClO2 — CID 58138621

IUPAC[(2R)-butan-2-yl] carbonochloridate
SMILESCC[C@@H](C)OC(=O)Cl
InChIInChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyYSMHTFWPDRJCMN-SCSAIBSYSA-N
MW136.58 g/mol
LogP2.16
Rot. Bonds2

About [(2R)-butan-2-yl] carbonochloridate

[(2R)-butan-2-yl] carbonochloridate (PubChem CID 58138621) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is [(2R)-butan-2-yl] carbonochloridate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] carbonochloridate
PubChem CID58138621
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name[(2R)-butan-2-yl] carbonochloridate
SMILESCC[C@@H](C)OC(=O)Cl
InChIInChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyYSMHTFWPDRJCMN-SCSAIBSYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(2R)-butan-2-yl] carbonochloridate?
The IUPAC name of [(2R)-butan-2-yl] carbonochloridate (CID 58138621) is [(2R)-butan-2-yl] carbonochloridate.
What is the SMILES notation for [(2R)-butan-2-yl] carbonochloridate?
The canonical SMILES for [(2R)-butan-2-yl] carbonochloridate is CC[C@@H](C)OC(=O)Cl.
What is the InChIKey of [(2R)-butan-2-yl] carbonochloridate?
The InChIKey is YSMHTFWPDRJCMN-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-3-4(2)8-5(6)7/h4H,3H2,1-2H3/t4-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] carbonochloridate?
[(2R)-butan-2-yl] carbonochloridate has a molecular weight of 136.58 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] carbonochloridate is sourced from PubChem (CID 58138621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).