4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one

C23H38O4 — CID 91825627

IUPAC4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one
SMILESCCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)22(25)18-21-16-20(24)17-23(26)27-21/h16-17,19,24H,3-15,18H2,1-2H3
InChIKeyWBZAEPOSDJKROT-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.18
Rot. Bonds16

About 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one

4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one (PubChem CID 91825627) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one
PubChem CID91825627
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one
SMILESCCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)22(25)18-21-16-20(24)17-23(26)27-21/h16-17,19,24H,3-15,18H2,1-2H3
InChIKeyWBZAEPOSDJKROT-UHFFFAOYSA-N
XLogP6.18
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one (CID 91825627) is 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one is CCCCCCCCCCCCCCC(C)C(=O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one?
The InChIKey is WBZAEPOSDJKROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)22(25)18-21-16-20(24)17-23(26)27-21/h16-17,19,24H,3-15,18H2,1-2H3.
What are the key properties of 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one?
4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one has a molecular weight of 378.55 g/mol, XLogP of 6.18, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-methyl-2-oxoheptadecyl)pyran-2-one is sourced from PubChem (CID 91825627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).