4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one

C14H20O3 — CID 6436279

IUPAC4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one
SMILESCC(=O)CCCCC/C=C/C1=C(C)C(=O)OC1
InChIInChI=1S/C14H20O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9H,3-6,8,10H2,1-2H3/b9-7+
InChIKeyLYDASAJHAHFJTL-VQHVLOKHSA-N
MW236.31 g/mol
LogP2.96
Rot. Bonds7

About 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one

4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one (PubChem CID 6436279) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one
PubChem CID6436279
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one
SMILESCC(=O)CCCCC/C=C/C1=C(C)C(=O)OC1
InChIInChI=1S/C14H20O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9H,3-6,8,10H2,1-2H3/b9-7+
InChIKeyLYDASAJHAHFJTL-VQHVLOKHSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
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 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one?
The IUPAC name of 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one (CID 6436279) is 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one?
The canonical SMILES for 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one is CC(=O)CCCCC/C=C/C1=C(C)C(=O)OC1.
What is the InChIKey of 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one?
The InChIKey is LYDASAJHAHFJTL-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9H,3-6,8,10H2,1-2H3/b9-7+.
What are the key properties of 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one?
4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one has a molecular weight of 236.31 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(E)-8-oxonon-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 6436279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).