methyl 3,6-dimethyltetracosanoate

C27H54O2 — CID 568165

IUPACmethyl 3,6-dimethyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)CCC(C)CC(=O)OC
InChIInChI=1S/C27H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(2)22-23-26(3)24-27(28)29-4/h25-26H,5-24H2,1-4H3
InChIKeyFTOTWLLVTKCVTD-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.25
Rot. Bonds22

About methyl 3,6-dimethyltetracosanoate

methyl 3,6-dimethyltetracosanoate (PubChem CID 568165) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is methyl 3,6-dimethyltetracosanoate.

Molecular Properties

Compound Namemethyl 3,6-dimethyltetracosanoate
PubChem CID568165
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namemethyl 3,6-dimethyltetracosanoate
SMILESCCCCCCCCCCCCCCCCCCC(C)CCC(C)CC(=O)OC
InChIInChI=1S/C27H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(2)22-23-26(3)24-27(28)29-4/h25-26H,5-24H2,1-4H3
InChIKeyFTOTWLLVTKCVTD-UHFFFAOYSA-N
XLogP9.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.25
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

methyl 3-methylnonadecanoate
CID 71374081
methyl 3,5-dimethyldodecanoate
CID 56935975
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
azane;methyl 4-methylhexadecanoate
CID 174610409
dimethyl 3-methylnonadecanedioate
CID 89439795
butyl 3-methyldodecanoate
CID 88963101
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl 3,20,20-trimethylhenicosanoate
CID 568121
methyl (3R)-3-methyl-5-oxoundecanoate
CID 13198418
methyl 3-fluorononanoate
CID 57115724
methyl 3-ethyldecanoate
CID 154021576

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dimethyltetracosanoate?
The IUPAC name of methyl 3,6-dimethyltetracosanoate (CID 568165) is methyl 3,6-dimethyltetracosanoate.
What is the SMILES notation for methyl 3,6-dimethyltetracosanoate?
The canonical SMILES for methyl 3,6-dimethyltetracosanoate is CCCCCCCCCCCCCCCCCCC(C)CCC(C)CC(=O)OC.
What is the InChIKey of methyl 3,6-dimethyltetracosanoate?
The InChIKey is FTOTWLLVTKCVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(2)22-23-26(3)24-27(28)29-4/h25-26H,5-24H2,1-4H3.
What are the key properties of methyl 3,6-dimethyltetracosanoate?
methyl 3,6-dimethyltetracosanoate has a molecular weight of 410.73 g/mol, XLogP of 9.25, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dimethyltetracosanoate is sourced from PubChem (CID 568165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).