4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one

C35H64O4 — CID 131751148

IUPAC4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCC/C=C\CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33(36)34(37)29-26-23-20-17-16-18-21-24-27-32-30-31(2)39-35(32)38/h19,22,30-31,33-34,36-37H,3-18,20-21,23-29H2,1-2H3/b22-19-
InChIKeyUYPWFMBFXBCPAC-QOCHGBHMSA-N
MW548.89 g/mol
LogP9.91
Rot. Bonds28

About 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one

4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one (PubChem CID 131751148) has the molecular formula C35H64O4 and a molecular weight of 548.89 g/mol. Its IUPAC name is 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one
PubChem CID131751148
Molecular FormulaC35H64O4
Molecular Weight548.89 g/mol
Exact Mass548.48
IUPAC Name4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCC/C=C\CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33(36)34(37)29-26-23-20-17-16-18-21-24-27-32-30-31(2)39-35(32)38/h19,22,30-31,33-34,36-37H,3-18,20-21,23-29H2,1-2H3/b22-19-
InChIKeyUYPWFMBFXBCPAC-QOCHGBHMSA-N
XLogP9.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one (CID 131751148) is 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCC/C=C\CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is UYPWFMBFXBCPAC-QOCHGBHMSA-N. The full InChI is InChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33(36)34(37)29-26-23-20-17-16-18-21-24-27-32-30-31(2)39-35(32)38/h19,22,30-31,33-34,36-37H,3-18,20-21,23-29H2,1-2H3/b22-19-.
What are the key properties of 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one?
4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 548.89 g/mol, XLogP of 9.91, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 131751148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).