4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one

C37H64O2 — CID 131751207

IUPAC4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h14-15,18-19,22-23,34-35H,3-13,16-17,20-21,24-33H2,1-2H3/b15-14+,19-18+,23-22+
InChIKeyGUVSPYLGMPIRFT-BPAZRZBWSA-N
MW540.92 g/mol
LogP12.30
Rot. Bonds28

About 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one

4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one (PubChem CID 131751207) has the molecular formula C37H64O2 and a molecular weight of 540.92 g/mol. Its IUPAC name is 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one
PubChem CID131751207
Molecular FormulaC37H64O2
Molecular Weight540.92 g/mol
Exact Mass540.49
IUPAC Name4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h14-15,18-19,22-23,34-35H,3-13,16-17,20-21,24-33H2,1-2H3/b15-14+,19-18+,23-22+
InChIKeyGUVSPYLGMPIRFT-BPAZRZBWSA-N
XLogP12.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.92
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one (CID 131751207) is 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one?
The InChIKey is GUVSPYLGMPIRFT-BPAZRZBWSA-N. The full InChI is InChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h14-15,18-19,22-23,34-35H,3-13,16-17,20-21,24-33H2,1-2H3/b15-14+,19-18+,23-22+.
What are the key properties of 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one?
4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one has a molecular weight of 540.92 g/mol, XLogP of 12.30, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11E,15E,19E)-dotriaconta-11,15,19-trienyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 131751207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).