ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate

C14H19ClO5 — CID 101415785

IUPACethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(O)=C1CCCCCCCl
InChIInChI=1S/C14H19ClO5/c1-2-19-12(16)9-11-10(13(17)14(18)20-11)7-5-3-4-6-8-15/h9,17H,2-8H2,1H3/b11-9-
InChIKeyMUPJDYRFBMZQNL-LUAWRHEFSA-N
MW302.75 g/mol
LogP2.99
Rot. Bonds8

About ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate

ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate (PubChem CID 101415785) has the molecular formula C14H19ClO5 and a molecular weight of 302.75 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
PubChem CID101415785
Molecular FormulaC14H19ClO5
Molecular Weight302.75 g/mol
Exact Mass302.09
IUPAC Nameethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\OC(=O)C(O)=C1CCCCCCCl
InChIInChI=1S/C14H19ClO5/c1-2-19-12(16)9-11-10(13(17)14(18)20-11)7-5-3-4-6-8-15/h9,17H,2-8H2,1H3/b11-9-
InChIKeyMUPJDYRFBMZQNL-LUAWRHEFSA-N
XLogP2.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

ethyl (2Z)-2-[3-(3-chloropropyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate
CID 101415787
ethyl (2Z)-2-(3-butyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101066217
ethyl (2Z)-2-(3-hexyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101415781
ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101415782
ethyl (2Z)-2-(4-hydroxy-3-octyl-5-oxofuran-2-ylidene)acetate
CID 101415783
ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate
CID 101415784
ethyl (2Z)-2-(3-decyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
CID 101415786

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate (CID 101415785) is ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate is CCOC(=O)/C=C1\OC(=O)C(O)=C1CCCCCCCl.
What is the InChIKey of ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate?
The InChIKey is MUPJDYRFBMZQNL-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H19ClO5/c1-2-19-12(16)9-11-10(13(17)14(18)20-11)7-5-3-4-6-8-15/h9,17H,2-8H2,1H3/b11-9-.
What are the key properties of ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate?
ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate has a molecular weight of 302.75 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-(6-chlorohexyl)-4-hydroxy-5-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 101415785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).