methyl 23-methylpentacosanoate

C27H54O2 — CID 15047975

IUPACmethyl 23-methylpentacosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C27H54O2/c1-4-26(2)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27(28)29-3/h26H,4-25H2,1-3H3
InChIKeyGIKKGIBVODLQQD-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.40
Rot. Bonds23

About methyl 23-methylpentacosanoate

methyl 23-methylpentacosanoate (PubChem CID 15047975) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is methyl 23-methylpentacosanoate.

Molecular Properties

Compound Namemethyl 23-methylpentacosanoate
PubChem CID15047975
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namemethyl 23-methylpentacosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C27H54O2/c1-4-26(2)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27(28)29-3/h26H,4-25H2,1-3H3
InChIKeyGIKKGIBVODLQQD-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.40
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 (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
methyl 7-methyldodecanoate
CID 162457531
methyl 17-methyltetracosanoate
CID 91697154
methyl (E)-14-methylhexadec-9-enoate
CID 91695396
dimethyl 4-methyltetradecanedioate
CID 87116988
8-methyldecanoyl 8-methyldecanoate
CID 175714678
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 21-methyldocosanoate
CID 14178788

Frequently Asked Questions

What is the IUPAC name of methyl 23-methylpentacosanoate?
The IUPAC name of methyl 23-methylpentacosanoate (CID 15047975) is methyl 23-methylpentacosanoate.
What is the SMILES notation for methyl 23-methylpentacosanoate?
The canonical SMILES for methyl 23-methylpentacosanoate is CCC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 23-methylpentacosanoate?
The InChIKey is GIKKGIBVODLQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-4-26(2)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-27(28)29-3/h26H,4-25H2,1-3H3.
What are the key properties of methyl 23-methylpentacosanoate?
methyl 23-methylpentacosanoate has a molecular weight of 410.73 g/mol, XLogP of 9.40, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 23-methylpentacosanoate is sourced from PubChem (CID 15047975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).