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

C26H46O4 — CID 141184940

IUPACdinonyl cyclohex-3-ene-1,1-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCC)CC=CCC1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-13-18-22-29-24(27)26(20-16-15-17-21-26)25(28)30-23-19-14-12-10-8-6-4-2/h15-16H,3-14,17-23H2,1-2H3
InChIKeyXTCBAFZSHDFZIX-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.30
Rot. Bonds18

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

dinonyl cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 141184940) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is dinonyl cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedinonyl cyclohex-3-ene-1,1-dicarboxylate
PubChem CID141184940
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namedinonyl cyclohex-3-ene-1,1-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCC)CC=CCC1
InChIInChI=1S/C26H46O4/c1-3-5-7-9-11-13-18-22-29-24(27)26(20-16-15-17-21-26)25(28)30-23-19-14-12-10-8-6-4-2/h15-16H,3-14,17-23H2,1-2H3
InChIKeyXTCBAFZSHDFZIX-UHFFFAOYSA-N
XLogP7.30
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 ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
butyl 1-benzylcyclohex-3-ene-1-carboxylate
CID 67113282
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
octyl 1-cyanocyclopropane-1-carboxylate
CID 86056759
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864

Frequently Asked Questions

What is the IUPAC name of dinonyl cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dinonyl cyclohex-3-ene-1,1-dicarboxylate (CID 141184940) is dinonyl cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dinonyl cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dinonyl cyclohex-3-ene-1,1-dicarboxylate is CCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCC)CC=CCC1.
What is the InChIKey of dinonyl cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is XTCBAFZSHDFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-9-11-13-18-22-29-24(27)26(20-16-15-17-21-26)25(28)30-23-19-14-12-10-8-6-4-2/h15-16H,3-14,17-23H2,1-2H3.
What are the key properties of dinonyl cyclohex-3-ene-1,1-dicarboxylate?
dinonyl cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 422.65 g/mol, XLogP of 7.30, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 141184940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).