methyl 3,20,20-trimethylhenicosanoate

C25H50O2 — CID 568121

IUPACmethyl 3,20,20-trimethylhenicosanoate
SMILESCOC(=O)CC(C)CCCCCCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C25H50O2/c1-23(22-24(26)27-5)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-25(2,3)4/h23H,6-22H2,1-5H3
InChIKeyOUIZSTMJYPOTOW-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.47
Rot. Bonds18

About methyl 3,20,20-trimethylhenicosanoate

methyl 3,20,20-trimethylhenicosanoate (PubChem CID 568121) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is methyl 3,20,20-trimethylhenicosanoate.

Molecular Properties

Compound Namemethyl 3,20,20-trimethylhenicosanoate
PubChem CID568121
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namemethyl 3,20,20-trimethylhenicosanoate
SMILESCOC(=O)CC(C)CCCCCCCCCCCCCCCCC(C)(C)C
InChIInChI=1S/C25H50O2/c1-23(22-24(26)27-5)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-25(2,3)4/h23H,6-22H2,1-5H3
InChIKeyOUIZSTMJYPOTOW-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 3-methylnonadecanoate
CID 71374081
ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
methyl 3,6-dimethyltetracosanoate
CID 568165
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
methyl 3,5-dimethyldodecanoate
CID 56935975
CID 162111833
CID 162111833
methyl 6,6-dimethylheptanoate
CID 20777196
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl 12-hydroxy-4,4,8,16,16-pentamethylheptadecanoate
CID 88581130

Frequently Asked Questions

What is the IUPAC name of methyl 3,20,20-trimethylhenicosanoate?
The IUPAC name of methyl 3,20,20-trimethylhenicosanoate (CID 568121) is methyl 3,20,20-trimethylhenicosanoate.
What is the SMILES notation for methyl 3,20,20-trimethylhenicosanoate?
The canonical SMILES for methyl 3,20,20-trimethylhenicosanoate is COC(=O)CC(C)CCCCCCCCCCCCCCCCC(C)(C)C.
What is the InChIKey of methyl 3,20,20-trimethylhenicosanoate?
The InChIKey is OUIZSTMJYPOTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-23(22-24(26)27-5)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-25(2,3)4/h23H,6-22H2,1-5H3.
What are the key properties of methyl 3,20,20-trimethylhenicosanoate?
methyl 3,20,20-trimethylhenicosanoate has a molecular weight of 382.67 g/mol, XLogP of 8.47, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,20,20-trimethylhenicosanoate is sourced from PubChem (CID 568121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).