methyl tetracosanoate;2-methyltetracosanoic acid

C50H100O4 — CID 87375877

IUPACmethyl tetracosanoate;2-methyltetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/2C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)25(26)27/h3-24H2,1-2H3;24H,3-23H2,1-2H3,(H,26,27)
InChIKeyFNCBHJFPICWUHS-UHFFFAOYSA-N
MW765.35 g/mol
LogP17.68
Rot. Bonds44

About methyl tetracosanoate;2-methyltetracosanoic acid

methyl tetracosanoate;2-methyltetracosanoic acid (PubChem CID 87375877) has the molecular formula C50H100O4 and a molecular weight of 765.35 g/mol. Its IUPAC name is methyl tetracosanoate;2-methyltetracosanoic acid.

Molecular Properties

Compound Namemethyl tetracosanoate;2-methyltetracosanoic acid
PubChem CID87375877
Molecular FormulaC50H100O4
Molecular Weight765.35 g/mol
Exact Mass764.76
IUPAC Namemethyl tetracosanoate;2-methyltetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/2C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)25(26)27/h3-24H2,1-2H3;24H,3-23H2,1-2H3,(H,26,27)
InChIKeyFNCBHJFPICWUHS-UHFFFAOYSA-N
XLogP17.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.35
LogP ≤ 517.68
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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Related Compounds

methyl octanoate;2-methyloctanoic acid
CID 160970117
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
heptane;2-methylheptadecanoic acid
CID 175511035
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
2-methyloctanoic acid chloride
CID 86745562

Frequently Asked Questions

What is the IUPAC name of methyl tetracosanoate;2-methyltetracosanoic acid?
The IUPAC name of methyl tetracosanoate;2-methyltetracosanoic acid (CID 87375877) is methyl tetracosanoate;2-methyltetracosanoic acid.
What is the SMILES notation for methyl tetracosanoate;2-methyltetracosanoic acid?
The canonical SMILES for methyl tetracosanoate;2-methyltetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl tetracosanoate;2-methyltetracosanoic acid?
The InChIKey is FNCBHJFPICWUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)25(26)27/h3-24H2,1-2H3;24H,3-23H2,1-2H3,(H,26,27).
What are the key properties of methyl tetracosanoate;2-methyltetracosanoic acid?
methyl tetracosanoate;2-methyltetracosanoic acid has a molecular weight of 765.35 g/mol, XLogP of 17.68, 44 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl tetracosanoate;2-methyltetracosanoic acid is sourced from PubChem (CID 87375877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).