methyl 22-methyltetracos-22-enoate

C26H49O2- — CID 91024757

IUPACmethyl 22-methyltetracos-22-enoate
SMILESC/[C-]=C(\C)CCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C26H49O2/c1-4-25(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26(27)28-3/h5-24H2,1-3H3/q-1
InChIKeyNPRSVZATGYYJQD-UHFFFAOYSA-N
MW393.68 g/mol
LogP8.73
Rot. Bonds21

About methyl 22-methyltetracos-22-enoate

methyl 22-methyltetracos-22-enoate (PubChem CID 91024757) has the molecular formula C26H49O2- and a molecular weight of 393.68 g/mol. Its IUPAC name is methyl 22-methyltetracos-22-enoate.

Molecular Properties

Compound Namemethyl 22-methyltetracos-22-enoate
PubChem CID91024757
Molecular FormulaC26H49O2-
Molecular Weight393.68 g/mol
Exact Mass393.37
IUPAC Namemethyl 22-methyltetracos-22-enoate
SMILESC/[C-]=C(\C)CCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C26H49O2/c1-4-25(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26(27)28-3/h5-24H2,1-3H3/q-1
InChIKeyNPRSVZATGYYJQD-UHFFFAOYSA-N
XLogP8.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.68
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 7-oxooctanoate
CID 539108
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 20-bromoicosanoate
CID 155895697
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of methyl 22-methyltetracos-22-enoate?
The IUPAC name of methyl 22-methyltetracos-22-enoate (CID 91024757) is methyl 22-methyltetracos-22-enoate.
What is the SMILES notation for methyl 22-methyltetracos-22-enoate?
The canonical SMILES for methyl 22-methyltetracos-22-enoate is C/[C-]=C(\C)CCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 22-methyltetracos-22-enoate?
The InChIKey is NPRSVZATGYYJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49O2/c1-4-25(2)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26(27)28-3/h5-24H2,1-3H3/q-1.
What are the key properties of methyl 22-methyltetracos-22-enoate?
methyl 22-methyltetracos-22-enoate has a molecular weight of 393.68 g/mol, XLogP of 8.73, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 22-methyltetracos-22-enoate is sourced from PubChem (CID 91024757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).