dimethyl tricosanedioate

C25H48O4 — CID 12632762

IUPACdimethyl tricosanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C25H48O4/c1-28-24(26)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(27)29-2/h3-23H2,1-2H3
InChIKeyINCGPTFQVWWFPC-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.52
Rot. Bonds22

About dimethyl tricosanedioate

dimethyl tricosanedioate (PubChem CID 12632762) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is dimethyl tricosanedioate.

Molecular Properties

Compound Namedimethyl tricosanedioate
PubChem CID12632762
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namedimethyl tricosanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C25H48O4/c1-28-24(26)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(27)29-2/h3-23H2,1-2H3
InChIKeyINCGPTFQVWWFPC-UHFFFAOYSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
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
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of dimethyl tricosanedioate?
The IUPAC name of dimethyl tricosanedioate (CID 12632762) is dimethyl tricosanedioate.
What is the SMILES notation for dimethyl tricosanedioate?
The canonical SMILES for dimethyl tricosanedioate is COC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl tricosanedioate?
The InChIKey is INCGPTFQVWWFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-28-24(26)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25(27)29-2/h3-23H2,1-2H3.
What are the key properties of dimethyl tricosanedioate?
dimethyl tricosanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.52, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl tricosanedioate is sourced from PubChem (CID 12632762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).