bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate

C24H42O4 — CID 15712232

IUPACbis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1C=CCCC1C(=O)OCC(CC)CCCC
InChIInChI=1S/C24H42O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11,15,19-22H,5-10,12-14,16-18H2,1-4H3
InChIKeyVCHASMUEJXUKIK-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.09
Rot. Bonds14

About bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate

bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 15712232) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate
PubChem CID15712232
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namebis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCC(CC)COC(=O)C1C=CCCC1C(=O)OCC(CC)CCCC
InChIInChI=1S/C24H42O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11,15,19-22H,5-10,12-14,16-18H2,1-4H3
InChIKeyVCHASMUEJXUKIK-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate (CID 15712232) is bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate is CCCCC(CC)COC(=O)C1C=CCCC1C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is VCHASMUEJXUKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11,15,19-22H,5-10,12-14,16-18H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate?
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 394.60 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 15712232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).