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

C17H26O5 — CID 101415784

IUPACethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate
SMILESCCCCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C17H26O5/c1-3-5-6-7-8-9-10-11-13-14(12-15(18)21-4-2)22-17(20)16(13)19/h12,19H,3-11H2,1-2H3/b14-12-
InChIKeyRSHYABJTYMNFQB-OWBHPGMISA-N
MW310.39 g/mol
LogP3.94
Rot. Bonds10

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

ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate (PubChem CID 101415784) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate
PubChem CID101415784
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nameethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate
SMILESCCCCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC
InChIInChI=1S/C17H26O5/c1-3-5-6-7-8-9-10-11-13-14(12-15(18)21-4-2)22-17(20)16(13)19/h12,19H,3-11H2,1-2H3/b14-12-
InChIKeyRSHYABJTYMNFQB-OWBHPGMISA-N
XLogP3.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.94
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-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate (CID 101415784) is ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate is CCCCCCCCCC1=C(O)C(=O)O/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate?
The InChIKey is RSHYABJTYMNFQB-OWBHPGMISA-N. The full InChI is InChI=1S/C17H26O5/c1-3-5-6-7-8-9-10-11-13-14(12-15(18)21-4-2)22-17(20)16(13)19/h12,19H,3-11H2,1-2H3/b14-12-.
What are the key properties of ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate?
ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate has a molecular weight of 310.39 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(4-hydroxy-3-nonyl-5-oxofuran-2-ylidene)acetate is sourced from PubChem (CID 101415784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).