dimethyl 9-oxooctadecanedioate

C20H36O5 — CID 544455

IUPACdimethyl 9-oxooctadecanedioate
SMILESCOC(=O)CCCCCCCCC(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C20H36O5/c1-24-19(22)16-12-8-4-3-6-10-14-18(21)15-11-7-5-9-13-17-20(23)25-2/h3-17H2,1-2H3
InChIKeyYIBUWROXNQTGBK-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.75
Rot. Bonds17

About dimethyl 9-oxooctadecanedioate

dimethyl 9-oxooctadecanedioate (PubChem CID 544455) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is dimethyl 9-oxooctadecanedioate.

Molecular Properties

Compound Namedimethyl 9-oxooctadecanedioate
PubChem CID544455
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Namedimethyl 9-oxooctadecanedioate
SMILESCOC(=O)CCCCCCCCC(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C20H36O5/c1-24-19(22)16-12-8-4-3-6-10-14-18(21)15-11-7-5-9-13-17-20(23)25-2/h3-17H2,1-2H3
InChIKeyYIBUWROXNQTGBK-UHFFFAOYSA-N
XLogP4.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tricosanedioate
CID 12632762
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
methyl 7-oxoicosanoate
CID 86186885
methyl 6-oxoundecanoate
CID 12920411
methyl 20-bromoicosanoate
CID 155895697
methyl 8-amino-7-oxooctanoate
CID 23251276
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxooctadecanedioate?
The IUPAC name of dimethyl 9-oxooctadecanedioate (CID 544455) is dimethyl 9-oxooctadecanedioate.
What is the SMILES notation for dimethyl 9-oxooctadecanedioate?
The canonical SMILES for dimethyl 9-oxooctadecanedioate is COC(=O)CCCCCCCCC(=O)CCCCCCCC(=O)OC.
What is the InChIKey of dimethyl 9-oxooctadecanedioate?
The InChIKey is YIBUWROXNQTGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O5/c1-24-19(22)16-12-8-4-3-6-10-14-18(21)15-11-7-5-9-13-17-20(23)25-2/h3-17H2,1-2H3.
What are the key properties of dimethyl 9-oxooctadecanedioate?
dimethyl 9-oxooctadecanedioate has a molecular weight of 356.50 g/mol, XLogP of 4.75, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxooctadecanedioate is sourced from PubChem (CID 544455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).