4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one

C37H66O2 — CID 131751211

IUPAC4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCC/C=C/CC/C=C/CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C37H66O2/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/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3/b17-16+,21-20+
InChIKeyPGJOSPXBOBXUCT-HIASSRJUSA-N
MW542.93 g/mol
LogP12.52
Rot. Bonds29

About 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one

4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one (PubChem CID 131751211) has the molecular formula C37H66O2 and a molecular weight of 542.93 g/mol. Its IUPAC name is 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one
PubChem CID131751211
Molecular FormulaC37H66O2
Molecular Weight542.93 g/mol
Exact Mass542.51
IUPAC Name4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCC/C=C/CC/C=C/CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C37H66O2/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/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3/b17-16+,21-20+
InChIKeyPGJOSPXBOBXUCT-HIASSRJUSA-N
XLogP12.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.93
LogP ≤ 512.52
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-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one (CID 131751211) is 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCC/C=C/CC/C=C/CCCCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one?
The InChIKey is PGJOSPXBOBXUCT-HIASSRJUSA-N. The full InChI is InChI=1S/C37H66O2/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/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3/b17-16+,21-20+.
What are the key properties of 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one?
4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one has a molecular weight of 542.93 g/mol, XLogP of 12.52, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 131751211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).