prop-2-ynyl 2,2-dichloropropanoate

C6H6Cl2O2 — CID 131201308

IUPACprop-2-ynyl 2,2-dichloropropanoate
SMILESC#CCOC(=O)C(C)(Cl)Cl
InChIInChI=1S/C6H6Cl2O2/c1-3-4-10-5(9)6(2,7)8/h1H,4H2,2H3
InChIKeyRGUHQUIKBACIKE-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.36
Rot. Bonds2

About prop-2-ynyl 2,2-dichloropropanoate

prop-2-ynyl 2,2-dichloropropanoate (PubChem CID 131201308) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is prop-2-ynyl 2,2-dichloropropanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2,2-dichloropropanoate
PubChem CID131201308
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Nameprop-2-ynyl 2,2-dichloropropanoate
SMILESC#CCOC(=O)C(C)(Cl)Cl
InChIInChI=1S/C6H6Cl2O2/c1-3-4-10-5(9)6(2,7)8/h1H,4H2,2H3
InChIKeyRGUHQUIKBACIKE-UHFFFAOYSA-N
XLogP1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2,2-dichloropropanoate?
The IUPAC name of prop-2-ynyl 2,2-dichloropropanoate (CID 131201308) is prop-2-ynyl 2,2-dichloropropanoate.
What is the SMILES notation for prop-2-ynyl 2,2-dichloropropanoate?
The canonical SMILES for prop-2-ynyl 2,2-dichloropropanoate is C#CCOC(=O)C(C)(Cl)Cl.
What is the InChIKey of prop-2-ynyl 2,2-dichloropropanoate?
The InChIKey is RGUHQUIKBACIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c1-3-4-10-5(9)6(2,7)8/h1H,4H2,2H3.
What are the key properties of prop-2-ynyl 2,2-dichloropropanoate?
prop-2-ynyl 2,2-dichloropropanoate has a molecular weight of 181.02 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2,2-dichloropropanoate is sourced from PubChem (CID 131201308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).