dioctyl 3-methylcyclohexene-1,2-dicarboxylate

C25H44O4 — CID 71443857

IUPACdioctyl 3-methylcyclohexene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C(C)CCC1
InChIInChI=1S/C25H44O4/c1-4-6-8-10-12-14-19-28-24(26)22-18-16-17-21(3)23(22)25(27)29-20-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyVHJZXYXPDBECSF-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.91
Rot. Bonds16

About dioctyl 3-methylcyclohexene-1,2-dicarboxylate

dioctyl 3-methylcyclohexene-1,2-dicarboxylate (PubChem CID 71443857) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is dioctyl 3-methylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 3-methylcyclohexene-1,2-dicarboxylate
PubChem CID71443857
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Namedioctyl 3-methylcyclohexene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C(C)CCC1
InChIInChI=1S/C25H44O4/c1-4-6-8-10-12-14-19-28-24(26)22-18-16-17-21(3)23(22)25(27)29-20-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyVHJZXYXPDBECSF-UHFFFAOYSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.91
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 dioctyl 3-methylcyclohexene-1,2-dicarboxylate?
The IUPAC name of dioctyl 3-methylcyclohexene-1,2-dicarboxylate (CID 71443857) is dioctyl 3-methylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 3-methylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for dioctyl 3-methylcyclohexene-1,2-dicarboxylate is CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)C(C)CCC1.
What is the InChIKey of dioctyl 3-methylcyclohexene-1,2-dicarboxylate?
The InChIKey is VHJZXYXPDBECSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-4-6-8-10-12-14-19-28-24(26)22-18-16-17-21(3)23(22)25(27)29-20-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3.
What are the key properties of dioctyl 3-methylcyclohexene-1,2-dicarboxylate?
dioctyl 3-methylcyclohexene-1,2-dicarboxylate has a molecular weight of 408.62 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 3-methylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 71443857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).