bis(2-ethylhexyl) hexanedioate

C22H42O4 — CID 7641

IUPACbis(2-ethylhexyl) hexanedioate
SMILESCCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeySAOKZLXYCUGLFA-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.07
Rot. Bonds17

About bis(2-ethylhexyl) hexanedioate

bis(2-ethylhexyl) hexanedioate (PubChem CID 7641) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is bis(2-ethylhexyl) hexanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) hexanedioate
PubChem CID7641
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namebis(2-ethylhexyl) hexanedioate
SMILESCCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeySAOKZLXYCUGLFA-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.07
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) hexanedioate?
The IUPAC name of bis(2-ethylhexyl) hexanedioate (CID 7641) is bis(2-ethylhexyl) hexanedioate.
What is the SMILES notation for bis(2-ethylhexyl) hexanedioate?
The canonical SMILES for bis(2-ethylhexyl) hexanedioate is CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) hexanedioate?
The InChIKey is SAOKZLXYCUGLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) hexanedioate?
bis(2-ethylhexyl) hexanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.07, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) hexanedioate is sourced from PubChem (CID 7641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).