ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate

C15H22O5 — CID 101415782

IUPACethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
SMILESCCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C15H22O5/c1-3-5-6-7-8-9-11-12(10-13(16)19-4-2)20-15(18)14(11)17/h10,17H,3-9H2,1-2H3/b12-10-
InChIKeyOHYWDPNZBFTTBF-BENRWUELSA-N
MW282.34 g/mol
LogP3.16
Rot. Bonds8

About ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate

ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate (PubChem CID 101415782) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
PubChem CID101415782
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate
SMILESCCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C15H22O5/c1-3-5-6-7-8-9-11-12(10-13(16)19-4-2)20-15(18)14(11)17/h10,17H,3-9H2,1-2H3/b12-10-
InChIKeyOHYWDPNZBFTTBF-BENRWUELSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate (CID 101415782) is ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate is CCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
The InChIKey is OHYWDPNZBFTTBF-BENRWUELSA-N. The full InChI is InChI=1S/C15H22O5/c1-3-5-6-7-8-9-11-12(10-13(16)19-4-2)20-15(18)14(11)17/h10,17H,3-9H2,1-2H3/b12-10-.
What are the key properties of ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate?
ethyl (2Z)-2-(3-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate has a molecular weight of 282.34 g/mol, XLogP of 3.16, 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-heptyl-4-hydroxy-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 101415782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).