bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate

C28H50O4 — CID 587973

IUPACbis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C28H50O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,23-26H,5-12,15-22H2,1-4H3
InChIKeyXRFYGUOAWVKOCQ-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.65
Rot. Bonds18

About bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate

bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 587973) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID587973
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Namebis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCCCC(C)C
InChIInChI=1S/C28H50O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,23-26H,5-12,15-22H2,1-4H3
InChIKeyXRFYGUOAWVKOCQ-UHFFFAOYSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.65
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'}

Analyze bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate (CID 587973) is bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate is CC(C)CCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCCCC(C)C.
What is the InChIKey of bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is XRFYGUOAWVKOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,23-26H,5-12,15-22H2,1-4H3.
What are the key properties of bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate?
bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 450.70 g/mol, XLogP of 7.65, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-methylnonyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 587973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).