3-chloroprop-2-ynyl propanoate

C6H7ClO2 — CID 91086083

IUPAC3-chloroprop-2-ynyl propanoate
SMILESCCC(=O)OCC#CCl
InChIInChI=1S/C6H7ClO2/c1-2-6(8)9-5-3-4-7/h2,5H2,1H3
InChIKeyKCSDBSODKJUCFY-UHFFFAOYSA-N
MW146.57 g/mol
LogP1.14
Rot. Bonds2

About 3-chloroprop-2-ynyl propanoate

3-chloroprop-2-ynyl propanoate (PubChem CID 91086083) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is 3-chloroprop-2-ynyl propanoate.

Molecular Properties

Compound Name3-chloroprop-2-ynyl propanoate
PubChem CID91086083
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name3-chloroprop-2-ynyl propanoate
SMILESCCC(=O)OCC#CCl
InChIInChI=1S/C6H7ClO2/c1-2-6(8)9-5-3-4-7/h2,5H2,1H3
InChIKeyKCSDBSODKJUCFY-UHFFFAOYSA-N
XLogP1.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
CID 146002850
pent-3-ynyl propanoate
CID 131155733
calcium;ethyl propanoate;hydride
CID 173132885
silylmethyl propanoate
CID 152513576
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
ethyl propanoate;tin(2+);dichloride
CID 171374953
propanoyl (113C)propanoate
CID 91179573
3-oxo-3-pent-2-ynoxypropanoic acid
CID 139797532
chloromethane;prop-2-enyl propanoate
CID 174815872
3-(5-fluoro-2-methylphenyl)prop-2-ynyl propanoate
CID 146003517

Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-2-ynyl propanoate?
The IUPAC name of 3-chloroprop-2-ynyl propanoate (CID 91086083) is 3-chloroprop-2-ynyl propanoate.
What is the SMILES notation for 3-chloroprop-2-ynyl propanoate?
The canonical SMILES for 3-chloroprop-2-ynyl propanoate is CCC(=O)OCC#CCl.
What is the InChIKey of 3-chloroprop-2-ynyl propanoate?
The InChIKey is KCSDBSODKJUCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2/c1-2-6(8)9-5-3-4-7/h2,5H2,1H3.
What are the key properties of 3-chloroprop-2-ynyl propanoate?
3-chloroprop-2-ynyl propanoate has a molecular weight of 146.57 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-2-ynyl propanoate is sourced from PubChem (CID 91086083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).