2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one

C37H68O6 — CID 131751882

IUPAC2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC(O)C(O)CC/C=C\CCCC(O)CCCCCC(O)CC1=CC(C)OC1=O
InChIInChI=1S/C37H68O6/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-27-35(40)36(41)28-23-17-14-15-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14,17,29,31,33-36,38-41H,3-13,15-16,18-28,30H2,1-2H3/b17-14-
InChIKeyKQTROLJZWNACJT-VKAVYKQESA-N
MW608.95 g/mol
LogP8.63
Rot. Bonds30

About 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one

2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one (PubChem CID 131751882) has the molecular formula C37H68O6 and a molecular weight of 608.95 g/mol. Its IUPAC name is 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one
PubChem CID131751882
Molecular FormulaC37H68O6
Molecular Weight608.95 g/mol
Exact Mass608.50
IUPAC Name2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCC(O)C(O)CC/C=C\CCCC(O)CCCCCC(O)CC1=CC(C)OC1=O
InChIInChI=1S/C37H68O6/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-27-35(40)36(41)28-23-17-14-15-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14,17,29,31,33-36,38-41H,3-13,15-16,18-28,30H2,1-2H3/b17-14-
InChIKeyKQTROLJZWNACJT-VKAVYKQESA-N
XLogP8.63
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one?
The IUPAC name of 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one (CID 131751882) is 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one is CCCCCCCCCCCCCCCC(O)C(O)CC/C=C\CCCC(O)CCCCCC(O)CC1=CC(C)OC1=O.
What is the InChIKey of 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one?
The InChIKey is KQTROLJZWNACJT-VKAVYKQESA-N. The full InChI is InChI=1S/C37H68O6/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-27-35(40)36(41)28-23-17-14-15-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14,17,29,31,33-36,38-41H,3-13,15-16,18-28,30H2,1-2H3/b17-14-.
What are the key properties of 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one?
2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one has a molecular weight of 608.95 g/mol, XLogP of 8.63, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-one is sourced from PubChem (CID 131751882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).