6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

C34H66O3 — CID 131751120

IUPAC6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one
SMILESCCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1
InChIInChI=1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3
InChIKeyJYPKFERLDBSINL-UHFFFAOYSA-N
MW522.90 g/mol
LogP10.56
Rot. Bonds25

About 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one (PubChem CID 131751120) has the molecular formula C34H66O3 and a molecular weight of 522.90 g/mol. Its IUPAC name is 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one
PubChem CID131751120
Molecular FormulaC34H66O3
Molecular Weight522.90 g/mol
Exact Mass522.50
IUPAC Name6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one
SMILESCCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1
InChIInChI=1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3
InChIKeyJYPKFERLDBSINL-UHFFFAOYSA-N
XLogP10.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.90
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one?
The IUPAC name of 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one (CID 131751120) is 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one.
What is the SMILES notation for 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one?
The canonical SMILES for 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one is CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1.
What is the InChIKey of 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one?
The InChIKey is JYPKFERLDBSINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3.
What are the key properties of 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one?
6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one has a molecular weight of 522.90 g/mol, XLogP of 10.56, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one is sourced from PubChem (CID 131751120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).