tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate

C18H24O9 — CID 58559947

IUPACtris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate
SMILESC=COCOC(=O)C1CC(C(=O)OCOC=C)CC(C(=O)OCOC=C)C1
InChIInChI=1S/C18H24O9/c1-4-22-10-25-16(19)13-7-14(17(20)26-11-23-5-2)9-15(8-13)18(21)27-12-24-6-3/h4-6,13-15H,1-3,7-12H2
InChIKeySCMJKSLMSAKFAQ-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.00
Rot. Bonds12

About tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate

tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate (PubChem CID 58559947) has the molecular formula C18H24O9 and a molecular weight of 384.38 g/mol. Its IUPAC name is tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate
PubChem CID58559947
Molecular FormulaC18H24O9
Molecular Weight384.38 g/mol
Exact Mass384.14
IUPAC Nametris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate
SMILESC=COCOC(=O)C1CC(C(=O)OCOC=C)CC(C(=O)OCOC=C)C1
InChIInChI=1S/C18H24O9/c1-4-22-10-25-16(19)13-7-14(17(20)26-11-23-5-2)9-15(8-13)18(21)27-12-24-6-3/h4-6,13-15H,1-3,7-12H2
InChIKeySCMJKSLMSAKFAQ-UHFFFAOYSA-N
XLogP2.00
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.00
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate (CID 58559947) is tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate is C=COCOC(=O)C1CC(C(=O)OCOC=C)CC(C(=O)OCOC=C)C1.
What is the InChIKey of tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate?
The InChIKey is SCMJKSLMSAKFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O9/c1-4-22-10-25-16(19)13-7-14(17(20)26-11-23-5-2)9-15(8-13)18(21)27-12-24-6-3/h4-6,13-15H,1-3,7-12H2.
What are the key properties of tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate?
tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate has a molecular weight of 384.38 g/mol, XLogP of 2.00, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethenoxymethyl) cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 58559947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).