24-methylpentacosyl 1,2-oxazole-3-carboxylate

C30H55NO3 — CID 174907078

IUPAC24-methylpentacosyl 1,2-oxazole-3-carboxylate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccon1
InChIInChI=1S/C30H55NO3/c1-28(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-26-33-30(32)29-25-27-34-31-29/h25,27-28H,3-24,26H2,1-2H3
InChIKeyABOXZMXMYRRFHJ-UHFFFAOYSA-N
MW477.77 g/mol
LogP10.07
Rot. Bonds25

About 24-methylpentacosyl 1,2-oxazole-3-carboxylate

24-methylpentacosyl 1,2-oxazole-3-carboxylate (PubChem CID 174907078) has the molecular formula C30H55NO3 and a molecular weight of 477.77 g/mol. Its IUPAC name is 24-methylpentacosyl 1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name24-methylpentacosyl 1,2-oxazole-3-carboxylate
PubChem CID174907078
Molecular FormulaC30H55NO3
Molecular Weight477.77 g/mol
Exact Mass477.42
IUPAC Name24-methylpentacosyl 1,2-oxazole-3-carboxylate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccon1
InChIInChI=1S/C30H55NO3/c1-28(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-26-33-30(32)29-25-27-34-31-29/h25,27-28H,3-24,26H2,1-2H3
InChIKeyABOXZMXMYRRFHJ-UHFFFAOYSA-N
XLogP10.07
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
14-methylpentadecyl benzoate
CID 141181298
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
CID 174368039
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
2-O-heptadecyl 6-O-(3-methylbutyl) pyridine-2,6-dicarboxylate
CID 91725100
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952

Frequently Asked Questions

What is the IUPAC name of 24-methylpentacosyl 1,2-oxazole-3-carboxylate?
The IUPAC name of 24-methylpentacosyl 1,2-oxazole-3-carboxylate (CID 174907078) is 24-methylpentacosyl 1,2-oxazole-3-carboxylate.
What is the SMILES notation for 24-methylpentacosyl 1,2-oxazole-3-carboxylate?
The canonical SMILES for 24-methylpentacosyl 1,2-oxazole-3-carboxylate is CC(C)CCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccon1.
What is the InChIKey of 24-methylpentacosyl 1,2-oxazole-3-carboxylate?
The InChIKey is ABOXZMXMYRRFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO3/c1-28(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-26-33-30(32)29-25-27-34-31-29/h25,27-28H,3-24,26H2,1-2H3.
What are the key properties of 24-methylpentacosyl 1,2-oxazole-3-carboxylate?
24-methylpentacosyl 1,2-oxazole-3-carboxylate has a molecular weight of 477.77 g/mol, XLogP of 10.07, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methylpentacosyl 1,2-oxazole-3-carboxylate is sourced from PubChem (CID 174907078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).