2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one

C17H18O3 — CID 22165552

IUPAC2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one
SMILESO=C1C=C(C#CCCCCCc2ccccc2)C(O)O1
InChIInChI=1S/C17H18O3/c18-16-13-15(17(19)20-16)12-8-3-1-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,17,19H,1-3,5,9H2
InChIKeyKJZIZWWIMIZPNW-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.59
Rot. Bonds5

About 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one

2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one (PubChem CID 22165552) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one
PubChem CID22165552
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one
SMILESO=C1C=C(C#CCCCCCc2ccccc2)C(O)O1
InChIInChI=1S/C17H18O3/c18-16-13-15(17(19)20-16)12-8-3-1-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,17,19H,1-3,5,9H2
InChIKeyKJZIZWWIMIZPNW-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one (CID 22165552) is 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one is O=C1C=C(C#CCCCCCc2ccccc2)C(O)O1.
What is the InChIKey of 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one?
The InChIKey is KJZIZWWIMIZPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c18-16-13-15(17(19)20-16)12-8-3-1-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13,17,19H,1-3,5,9H2.
What are the key properties of 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one?
2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one has a molecular weight of 270.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one is sourced from PubChem (CID 22165552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).