dimethyl octadecanedioate

C20H38O4 — CID 566760

IUPACdimethyl octadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C20H38O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-18H2,1-2H3
InChIKeyZOXMHKCFDXHCJX-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.57
Rot. Bonds17

About dimethyl octadecanedioate

dimethyl octadecanedioate (PubChem CID 566760) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is dimethyl octadecanedioate.

Molecular Properties

Compound Namedimethyl octadecanedioate
PubChem CID566760
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Namedimethyl octadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C20H38O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-18H2,1-2H3
InChIKeyZOXMHKCFDXHCJX-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of dimethyl octadecanedioate?
The IUPAC name of dimethyl octadecanedioate (CID 566760) is dimethyl octadecanedioate.
What is the SMILES notation for dimethyl octadecanedioate?
The canonical SMILES for dimethyl octadecanedioate is COC(=O)CCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl octadecanedioate?
The InChIKey is ZOXMHKCFDXHCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2/h3-18H2,1-2H3.
What are the key properties of dimethyl octadecanedioate?
dimethyl octadecanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl octadecanedioate is sourced from PubChem (CID 566760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).