ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate

C16H22O5 — CID 134952552

IUPACethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate
SMILESCCCC/C=C1\OC2=C(C(=O)CCC2)[C@]1(O)C(=O)OCC
InChIInChI=1S/C16H22O5/c1-3-5-6-10-13-16(19,15(18)20-4-2)14-11(17)8-7-9-12(14)21-13/h10,19H,3-9H2,1-2H3/b13-10-/t16-/m0/s1
InChIKeyNUFSCIIXIFJNAX-DDKJEQMHSA-N
MW294.35 g/mol
LogP2.39
Rot. Bonds5

About ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate

ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate (PubChem CID 134952552) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate
PubChem CID134952552
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate
SMILESCCCC/C=C1\OC2=C(C(=O)CCC2)[C@]1(O)C(=O)OCC
InChIInChI=1S/C16H22O5/c1-3-5-6-10-13-16(19,15(18)20-4-2)14-11(17)8-7-9-12(14)21-13/h10,19H,3-9H2,1-2H3/b13-10-/t16-/m0/s1
InChIKeyNUFSCIIXIFJNAX-DDKJEQMHSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate (CID 134952552) is ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate is CCCC/C=C1\OC2=C(C(=O)CCC2)[C@]1(O)C(=O)OCC.
What is the InChIKey of ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The InChIKey is NUFSCIIXIFJNAX-DDKJEQMHSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-5-6-10-13-16(19,15(18)20-4-2)14-11(17)8-7-9-12(14)21-13/h10,19H,3-9H2,1-2H3/b13-10-/t16-/m0/s1.
What are the key properties of ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,3R)-3-hydroxy-4-oxo-2-pentylidene-6,7-dihydro-5H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 134952552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).