2-chloropropyl prop-2-enoate;prop-2-enoic acid

C9H13ClO4 — CID 175785601

IUPAC2-chloropropyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCC(C)Cl
InChIInChI=1S/C6H9ClO2.C3H4O2/c1-3-6(8)9-4-5(2)7;1-2-3(4)5/h3,5H,1,4H2,2H3;2H,1H2,(H,4,5)
InChIKeySFDGRCXHOCMPET-UHFFFAOYSA-N
MW220.65 g/mol
LogP1.60
Rot. Bonds4

About 2-chloropropyl prop-2-enoate;prop-2-enoic acid

2-chloropropyl prop-2-enoate;prop-2-enoic acid (PubChem CID 175785601) has the molecular formula C9H13ClO4 and a molecular weight of 220.65 g/mol. Its IUPAC name is 2-chloropropyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-chloropropyl prop-2-enoate;prop-2-enoic acid
PubChem CID175785601
Molecular FormulaC9H13ClO4
Molecular Weight220.65 g/mol
Exact Mass220.05
IUPAC Name2-chloropropyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCC(C)Cl
InChIInChI=1S/C6H9ClO2.C3H4O2/c1-3-6(8)9-4-5(2)7;1-2-3(4)5/h3,5H,1,4H2,2H3;2H,1H2,(H,4,5)
InChIKeySFDGRCXHOCMPET-UHFFFAOYSA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.65
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)propyl prop-2-enoate;prop-2-enoic acid
CID 154945547
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
ethyl prop-2-enoate;propane-1,2-diol;prop-2-enoic acid
CID 174768003
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
2,4-dimethylpent-3-enyl prop-2-enoate
CID 174401913
trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 87502467
carboxymethyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium
CID 90396677

Frequently Asked Questions

What is the IUPAC name of 2-chloropropyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of 2-chloropropyl prop-2-enoate;prop-2-enoic acid (CID 175785601) is 2-chloropropyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 2-chloropropyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 2-chloropropyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OCC(C)Cl.
What is the InChIKey of 2-chloropropyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is SFDGRCXHOCMPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2.C3H4O2/c1-3-6(8)9-4-5(2)7;1-2-3(4)5/h3,5H,1,4H2,2H3;2H,1H2,(H,4,5).
What are the key properties of 2-chloropropyl prop-2-enoate;prop-2-enoic acid?
2-chloropropyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 220.65 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 175785601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).