prop-2-ynyl 2-chlorobutanoate

C7H9ClO2 — CID 527679

IUPACprop-2-ynyl 2-chlorobutanoate
SMILESC#CCOC(=O)C(Cl)CC
InChIInChI=1S/C7H9ClO2/c1-3-5-10-7(9)6(8)4-2/h1,6H,4-5H2,2H3
InChIKeyMKDCVKFYSSKGMV-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.18
Rot. Bonds3

About prop-2-ynyl 2-chlorobutanoate

prop-2-ynyl 2-chlorobutanoate (PubChem CID 527679) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is prop-2-ynyl 2-chlorobutanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-chlorobutanoate
PubChem CID527679
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Nameprop-2-ynyl 2-chlorobutanoate
SMILESC#CCOC(=O)C(Cl)CC
InChIInChI=1S/C7H9ClO2/c1-3-5-10-7(9)6(8)4-2/h1,6H,4-5H2,2H3
InChIKeyMKDCVKFYSSKGMV-UHFFFAOYSA-N
XLogP1.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.18
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-chlorobutanoate?
The IUPAC name of prop-2-ynyl 2-chlorobutanoate (CID 527679) is prop-2-ynyl 2-chlorobutanoate.
What is the SMILES notation for prop-2-ynyl 2-chlorobutanoate?
The canonical SMILES for prop-2-ynyl 2-chlorobutanoate is C#CCOC(=O)C(Cl)CC.
What is the InChIKey of prop-2-ynyl 2-chlorobutanoate?
The InChIKey is MKDCVKFYSSKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-3-5-10-7(9)6(8)4-2/h1,6H,4-5H2,2H3.
What are the key properties of prop-2-ynyl 2-chlorobutanoate?
prop-2-ynyl 2-chlorobutanoate has a molecular weight of 160.60 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-chlorobutanoate is sourced from PubChem (CID 527679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).