dioctyl cyclohexane-1,3-dicarboxylate

C24H44O4 — CID 23444124

IUPACdioctyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCC)C1
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyHLRNSVVKVMJNKE-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.60
Rot. Bonds16

About dioctyl cyclohexane-1,3-dicarboxylate

dioctyl cyclohexane-1,3-dicarboxylate (PubChem CID 23444124) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is dioctyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedioctyl cyclohexane-1,3-dicarboxylate
PubChem CID23444124
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namedioctyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCC)C1
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyHLRNSVVKVMJNKE-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.60
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 cyclohexane-1,3-dicarboxylate?
The IUPAC name of dioctyl cyclohexane-1,3-dicarboxylate (CID 23444124) is dioctyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dioctyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dioctyl cyclohexane-1,3-dicarboxylate is CCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCCCC)C1.
What is the InChIKey of dioctyl cyclohexane-1,3-dicarboxylate?
The InChIKey is HLRNSVVKVMJNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-11-13-18-27-23(25)21-16-15-17-22(20-21)24(26)28-19-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of dioctyl cyclohexane-1,3-dicarboxylate?
dioctyl cyclohexane-1,3-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 23444124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).