dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate

C26H44O4 — CID 142708630

IUPACdioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CC(C)=C(C)C1
InChIInChI=1S/C26H44O4/c1-5-7-9-11-13-15-17-29-25(27)23-19-21(3)22(4)20-24(23)26(28)30-18-16-14-12-10-8-6-2/h5-20H2,1-4H3
InChIKeyKWCRZQOKCBVNRN-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.22
Rot. Bonds16

About dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate

dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 142708630) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID142708630
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namedioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CC(C)=C(C)C1
InChIInChI=1S/C26H44O4/c1-5-7-9-11-13-15-17-29-25(27)23-19-21(3)22(4)20-24(23)26(28)30-18-16-14-12-10-8-6-2/h5-20H2,1-4H3
InChIKeyKWCRZQOKCBVNRN-UHFFFAOYSA-N
XLogP7.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.22
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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Related Compounds

dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
triacontyl 4-methylbenzoate
CID 151561667
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854

Frequently Asked Questions

What is the IUPAC name of dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate (CID 142708630) is dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate is CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)CC(C)=C(C)C1.
What is the InChIKey of dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is KWCRZQOKCBVNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-5-7-9-11-13-15-17-29-25(27)23-19-21(3)22(4)20-24(23)26(28)30-18-16-14-12-10-8-6-2/h5-20H2,1-4H3.
What are the key properties of dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate?
dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 420.63 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 142708630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).