methyl 21-methyldocosanoate

C24H48O2 — CID 14178788

IUPACmethyl 21-methyldocosanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C24H48O2/c1-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26-3/h23H,4-22H2,1-3H3
InChIKeyCKLJEJCAUYCGHX-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.23
Rot. Bonds20

About methyl 21-methyldocosanoate

methyl 21-methyldocosanoate (PubChem CID 14178788) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is methyl 21-methyldocosanoate.

Molecular Properties

Compound Namemethyl 21-methyldocosanoate
PubChem CID14178788
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Namemethyl 21-methyldocosanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C24H48O2/c1-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26-3/h23H,4-22H2,1-3H3
InChIKeyCKLJEJCAUYCGHX-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.23
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 4,11-dimethyldodecanoate
CID 139586473
trideuteriomethyl 8-methylnonanoate
CID 169442552
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
methyl 9-hydroxydecanoate
CID 530430
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 14-hydroxypentadecanoate
CID 13111893
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl 4-methyltetradecanedioate
CID 87116988
dimethyl tricosanedioate
CID 12632762

Frequently Asked Questions

What is the IUPAC name of methyl 21-methyldocosanoate?
The IUPAC name of methyl 21-methyldocosanoate (CID 14178788) is methyl 21-methyldocosanoate.
What is the SMILES notation for methyl 21-methyldocosanoate?
The canonical SMILES for methyl 21-methyldocosanoate is COC(=O)CCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of methyl 21-methyldocosanoate?
The InChIKey is CKLJEJCAUYCGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26-3/h23H,4-22H2,1-3H3.
What are the key properties of methyl 21-methyldocosanoate?
methyl 21-methyldocosanoate has a molecular weight of 368.65 g/mol, XLogP of 8.23, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 21-methyldocosanoate is sourced from PubChem (CID 14178788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).