ethyl 2-(2-chloroacetyl)oxyundec-2-enoate

C15H25ClO4 — CID 23271731

IUPACethyl 2-(2-chloroacetyl)oxyundec-2-enoate
SMILESCCCCCCCCC=C(OC(=O)CCl)C(=O)OCC
InChIInChI=1S/C15H25ClO4/c1-3-5-6-7-8-9-10-11-13(15(18)19-4-2)20-14(17)12-16/h11H,3-10,12H2,1-2H3
InChIKeyXBIDFAHNTSYCAD-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.97
Rot. Bonds11

About ethyl 2-(2-chloroacetyl)oxyundec-2-enoate

ethyl 2-(2-chloroacetyl)oxyundec-2-enoate (PubChem CID 23271731) has the molecular formula C15H25ClO4 and a molecular weight of 304.81 g/mol. Its IUPAC name is ethyl 2-(2-chloroacetyl)oxyundec-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-chloroacetyl)oxyundec-2-enoate
PubChem CID23271731
Molecular FormulaC15H25ClO4
Molecular Weight304.81 g/mol
Exact Mass304.14
IUPAC Nameethyl 2-(2-chloroacetyl)oxyundec-2-enoate
SMILESCCCCCCCCC=C(OC(=O)CCl)C(=O)OCC
InChIInChI=1S/C15H25ClO4/c1-3-5-6-7-8-9-10-11-13(15(18)19-4-2)20-14(17)12-16/h11H,3-10,12H2,1-2H3
InChIKeyXBIDFAHNTSYCAD-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloroacetyl)oxyundec-2-enoate?
The IUPAC name of ethyl 2-(2-chloroacetyl)oxyundec-2-enoate (CID 23271731) is ethyl 2-(2-chloroacetyl)oxyundec-2-enoate.
What is the SMILES notation for ethyl 2-(2-chloroacetyl)oxyundec-2-enoate?
The canonical SMILES for ethyl 2-(2-chloroacetyl)oxyundec-2-enoate is CCCCCCCCC=C(OC(=O)CCl)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-chloroacetyl)oxyundec-2-enoate?
The InChIKey is XBIDFAHNTSYCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClO4/c1-3-5-6-7-8-9-10-11-13(15(18)19-4-2)20-14(17)12-16/h11H,3-10,12H2,1-2H3.
What are the key properties of ethyl 2-(2-chloroacetyl)oxyundec-2-enoate?
ethyl 2-(2-chloroacetyl)oxyundec-2-enoate has a molecular weight of 304.81 g/mol, XLogP of 3.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloroacetyl)oxyundec-2-enoate is sourced from PubChem (CID 23271731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).