1-ethoxyethenyl 2-chloroprop-2-enoate

C7H9ClO3 — CID 170164191

IUPAC1-ethoxyethenyl 2-chloroprop-2-enoate
SMILESC=C(OCC)OC(=O)C(=C)Cl
InChIInChI=1S/C7H9ClO3/c1-4-10-6(3)11-7(9)5(2)8/h2-4H2,1H3
InChIKeyNBNZCGVOBLLLCA-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.79
Rot. Bonds4

About 1-ethoxyethenyl 2-chloroprop-2-enoate

1-ethoxyethenyl 2-chloroprop-2-enoate (PubChem CID 170164191) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is 1-ethoxyethenyl 2-chloroprop-2-enoate.

Molecular Properties

Compound Name1-ethoxyethenyl 2-chloroprop-2-enoate
PubChem CID170164191
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name1-ethoxyethenyl 2-chloroprop-2-enoate
SMILESC=C(OCC)OC(=O)C(=C)Cl
InChIInChI=1S/C7H9ClO3/c1-4-10-6(3)11-7(9)5(2)8/h2-4H2,1H3
InChIKeyNBNZCGVOBLLLCA-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-ethoxybuta-1,3-diene
CID 102247502
ethyl 2-methanidylprop-2-enoate;tungsten
CID 59905114
sodium 3-ethoxy-3-oxoprop-1-en-2-olate
CID 87313714
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
ethyl 2-methylprop-2-enoate
CID 130475774
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
bromomethyl 2-chloroprop-2-enoate
CID 139854962
1,1-diethoxyethene;ethane-1,2-diol
CID 88771000
2-chloropent-1-en-3-one
CID 12710524
tetradecyl 2-chloroprop-2-enoate
CID 54118378
(3-ethoxy-3-oxoprop-1-en-2-yl) 2-methylidenebutanoate
CID 67864826

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethenyl 2-chloroprop-2-enoate?
The IUPAC name of 1-ethoxyethenyl 2-chloroprop-2-enoate (CID 170164191) is 1-ethoxyethenyl 2-chloroprop-2-enoate.
What is the SMILES notation for 1-ethoxyethenyl 2-chloroprop-2-enoate?
The canonical SMILES for 1-ethoxyethenyl 2-chloroprop-2-enoate is C=C(OCC)OC(=O)C(=C)Cl.
What is the InChIKey of 1-ethoxyethenyl 2-chloroprop-2-enoate?
The InChIKey is NBNZCGVOBLLLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-4-10-6(3)11-7(9)5(2)8/h2-4H2,1H3.
What are the key properties of 1-ethoxyethenyl 2-chloroprop-2-enoate?
1-ethoxyethenyl 2-chloroprop-2-enoate has a molecular weight of 176.60 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethenyl 2-chloroprop-2-enoate is sourced from PubChem (CID 170164191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).