3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one

C14H22O3 — CID 6444274

IUPAC3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one
SMILESCCC(O)CCCC/C=C/C1=C(C)C(=O)OC1
InChIInChI=1S/C14H22O3/c1-3-13(15)9-7-5-4-6-8-12-10-17-14(16)11(12)2/h6,8,13,15H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyKUWMUXMJJXXEDL-SOFGYWHQSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds7

About 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one

3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one (PubChem CID 6444274) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one
PubChem CID6444274
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one
SMILESCCC(O)CCCC/C=C/C1=C(C)C(=O)OC1
InChIInChI=1S/C14H22O3/c1-3-13(15)9-7-5-4-6-8-12-10-17-14(16)11(12)2/h6,8,13,15H,3-5,7,9-10H2,1-2H3/b8-6+
InChIKeyKUWMUXMJJXXEDL-SOFGYWHQSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one (CID 6444274) is 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one is CCC(O)CCCC/C=C/C1=C(C)C(=O)OC1.
What is the InChIKey of 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one?
The InChIKey is KUWMUXMJJXXEDL-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-13(15)9-7-5-4-6-8-12-10-17-14(16)11(12)2/h6,8,13,15H,3-5,7,9-10H2,1-2H3/b8-6+.
What are the key properties of 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one?
3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one has a molecular weight of 238.33 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-7-hydroxynon-1-enyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 6444274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).