bis(2-ethylhexyl) dodecanedioate

C28H54O4 — CID 29401

IUPACbis(2-ethylhexyl) dodecanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C28H54O4/c1-5-9-19-25(7-3)23-31-27(29)21-17-15-13-11-12-14-16-18-22-28(30)32-24-26(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyMTPSFISGWJGUGN-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.41
Rot. Bonds23

About bis(2-ethylhexyl) dodecanedioate

bis(2-ethylhexyl) dodecanedioate (PubChem CID 29401) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is bis(2-ethylhexyl) dodecanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) dodecanedioate
PubChem CID29401
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namebis(2-ethylhexyl) dodecanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C28H54O4/c1-5-9-19-25(7-3)23-31-27(29)21-17-15-13-11-12-14-16-18-22-28(30)32-24-26(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3
InChIKeyMTPSFISGWJGUGN-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.41
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 bis(2-ethylhexyl) dodecanedioate?
The IUPAC name of bis(2-ethylhexyl) dodecanedioate (CID 29401) is bis(2-ethylhexyl) dodecanedioate.
What is the SMILES notation for bis(2-ethylhexyl) dodecanedioate?
The canonical SMILES for bis(2-ethylhexyl) dodecanedioate is CCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) dodecanedioate?
The InChIKey is MTPSFISGWJGUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-9-19-25(7-3)23-31-27(29)21-17-15-13-11-12-14-16-18-22-28(30)32-24-26(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) dodecanedioate?
bis(2-ethylhexyl) dodecanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.41, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) dodecanedioate is sourced from PubChem (CID 29401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).