tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate

C27H38O9 — CID 138546326

IUPACtris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate
SMILESC=COCCCCOC(=O)C1=CC(C(=O)OCCCCOC=C)CC(C(=O)OCCCCOC=C)=C1
InChIInChI=1S/C27H38O9/c1-4-31-13-7-10-16-34-25(28)22-19-23(26(29)35-17-11-8-14-32-5-2)21-24(20-22)27(30)36-18-12-9-15-33-6-3/h4-6,19-20,23H,1-3,7-18,21H2
InChIKeyGVYBYWUFCJBRAS-UHFFFAOYSA-N
MW506.59 g/mol
LogP4.31
Rot. Bonds21

About tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate

tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate (PubChem CID 138546326) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate
PubChem CID138546326
Molecular FormulaC27H38O9
Molecular Weight506.59 g/mol
Exact Mass506.25
IUPAC Nametris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate
SMILESC=COCCCCOC(=O)C1=CC(C(=O)OCCCCOC=C)CC(C(=O)OCCCCOC=C)=C1
InChIInChI=1S/C27H38O9/c1-4-31-13-7-10-16-34-25(28)22-19-23(26(29)35-17-11-8-14-32-5-2)21-24(20-22)27(30)36-18-12-9-15-33-6-3/h4-6,19-20,23H,1-3,7-18,21H2
InChIKeyGVYBYWUFCJBRAS-UHFFFAOYSA-N
XLogP4.31
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate?
The IUPAC name of tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate (CID 138546326) is tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate?
The canonical SMILES for tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate is C=COCCCCOC(=O)C1=CC(C(=O)OCCCCOC=C)CC(C(=O)OCCCCOC=C)=C1.
What is the InChIKey of tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate?
The InChIKey is GVYBYWUFCJBRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O9/c1-4-31-13-7-10-16-34-25(28)22-19-23(26(29)35-17-11-8-14-32-5-2)21-24(20-22)27(30)36-18-12-9-15-33-6-3/h4-6,19-20,23H,1-3,7-18,21H2.
What are the key properties of tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate?
tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate has a molecular weight of 506.59 g/mol, XLogP of 4.31, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-ethenoxybutyl) cyclohexa-1,3-diene-1,3,5-tricarboxylate is sourced from PubChem (CID 138546326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).