ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate

C11H13ClO5 — CID 101415787

IUPACethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(O)=C1CCCCl
InChIInChI=1S/C11H13ClO5/c1-2-16-9(13)6-8-7(4-3-5-12)10(14)11(15)17-8/h6,14H,2-5H2,1H3/b8-6-
InChIKeyDLRGBYLNHJTSKB-VURMDHGXSA-N
MW260.67 g/mol
LogP1.82
Rot. Bonds5

About ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate

ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate (PubChem CID 101415787) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
PubChem CID101415787
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Nameethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(O)=C1CCCCl
InChIInChI=1S/C11H13ClO5/c1-2-16-9(13)6-8-7(4-3-5-12)10(14)11(15)17-8/h6,14H,2-5H2,1H3/b8-6-
InChIKeyDLRGBYLNHJTSKB-VURMDHGXSA-N
XLogP1.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate (CID 101415787) is ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate is CCOC(=O)/C=C1\OC(=O)C(O)=C1CCCCl.
What is the InChIKey of ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate?
The InChIKey is DLRGBYLNHJTSKB-VURMDHGXSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-2-16-9(13)6-8-7(4-3-5-12)10(14)11(15)17-8/h6,14H,2-5H2,1H3/b8-6-.
What are the key properties of ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate?
ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate has a molecular weight of 260.67 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 101415787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).