dinonyl cyclohex-4-ene-1,3-dicarboxylate

C26H46O4 — CID 153327572

IUPACdinonyl cyclohex-4-ene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1C=CCC(C(=O)OCCCCCCCCC)C1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-13-15-20-29-25(27)23-18-17-19-24(22-23)26(28)30-21-16-14-12-10-8-6-4-2/h17-18,23-24H,3-16,19-22H2,1-2H3
InChIKeyMGGQGRNQBVVKPB-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.16
Rot. Bonds18

About dinonyl cyclohex-4-ene-1,3-dicarboxylate

dinonyl cyclohex-4-ene-1,3-dicarboxylate (PubChem CID 153327572) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is dinonyl cyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedinonyl cyclohex-4-ene-1,3-dicarboxylate
PubChem CID153327572
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namedinonyl cyclohex-4-ene-1,3-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1C=CCC(C(=O)OCCCCCCCCC)C1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-13-15-20-29-25(27)23-18-17-19-24(22-23)26(28)30-21-16-14-12-10-8-6-4-2/h17-18,23-24H,3-16,19-22H2,1-2H3
InChIKeyMGGQGRNQBVVKPB-UHFFFAOYSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethylhexyl Oleate
CID 6438028
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Dioctyldodecyl Dimer Dilinoleate
CID 101761572
9-Octadecenoic acid, 2-ethylhexyl ester, (9E)-
CID 6504747
(Z,Z,Z)-11,14,17-Eicosatrienyl 4-methylvalerate
CID 56935998
2-Butyloctyl octadec-9-enoate
CID 53427344
Citronellyl oleate
CID 88422390
Citronellyl linoleate
CID 91694865
Fatty acids, C16-18 and C18-unsatd., 2-ethylhexyl esters
CID 117309
13-Docosenoic acid, 2-ethylhexyl ester, (Z)-
CID 20833813
Dicetyl dimer dilinoleate
CID 133065427

Frequently Asked Questions

What is the IUPAC name of dinonyl cyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of dinonyl cyclohex-4-ene-1,3-dicarboxylate (CID 153327572) is dinonyl cyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for dinonyl cyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for dinonyl cyclohex-4-ene-1,3-dicarboxylate is CCCCCCCCCOC(=O)C1C=CCC(C(=O)OCCCCCCCCC)C1.
What is the InChIKey of dinonyl cyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is MGGQGRNQBVVKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-9-11-13-15-20-29-25(27)23-18-17-19-24(22-23)26(28)30-21-16-14-12-10-8-6-4-2/h17-18,23-24H,3-16,19-22H2,1-2H3.
What are the key properties of dinonyl cyclohex-4-ene-1,3-dicarboxylate?
dinonyl cyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 422.65 g/mol, XLogP of 7.16, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl cyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 153327572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).