dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate

C24H40O4 — CID 19980703

IUPACdioctyl cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CC=CC1
InChIInChI=1S/C24H40O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14H,3-12,15-20H2,1-2H3
InChIKeyKYPJWBFINZJBPI-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.44
Rot. Bonds16

About dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate

dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 19980703) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID19980703
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Namedioctyl cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CC=CC1
InChIInChI=1S/C24H40O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14H,3-12,15-20H2,1-2H3
InChIKeyKYPJWBFINZJBPI-UHFFFAOYSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.44
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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Frequently Asked Questions

What is the IUPAC name of dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate (CID 19980703) is dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate is CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CC=CC1.
What is the InChIKey of dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is KYPJWBFINZJBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14H,3-12,15-20H2,1-2H3.
What are the key properties of dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate?
dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 392.58 g/mol, XLogP of 6.44, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl cyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 19980703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).