1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate

C25H34O8 — CID 22715251

IUPAC1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate
SMILESC=CCOC(=O)C1CC(C(=O)OCC(=C)C)C(C(=O)OCC(=C)C)CC1C(=O)OCC(=C)C
InChIInChI=1S/C25H34O8/c1-8-9-30-22(26)18-10-20(24(28)32-13-16(4)5)21(25(29)33-14-17(6)7)11-19(18)23(27)31-12-15(2)3/h8,18-21H,1-2,4,6,9-14H2,3,5,7H3
InChIKeyHNHAPMMYXBTLPJ-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.33
Rot. Bonds12

About 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate

1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate (PubChem CID 22715251) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Name1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate
PubChem CID22715251
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate
SMILESC=CCOC(=O)C1CC(C(=O)OCC(=C)C)C(C(=O)OCC(=C)C)CC1C(=O)OCC(=C)C
InChIInChI=1S/C25H34O8/c1-8-9-30-22(26)18-10-20(24(28)32-13-16(4)5)21(25(29)33-14-17(6)7)11-19(18)23(27)31-12-15(2)3/h8,18-21H,1-2,4,6,9-14H2,3,5,7H3
InChIKeyHNHAPMMYXBTLPJ-UHFFFAOYSA-N
XLogP3.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate?
The IUPAC name of 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate (CID 22715251) is 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate?
The canonical SMILES for 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate is C=CCOC(=O)C1CC(C(=O)OCC(=C)C)C(C(=O)OCC(=C)C)CC1C(=O)OCC(=C)C.
What is the InChIKey of 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate?
The InChIKey is HNHAPMMYXBTLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O8/c1-8-9-30-22(26)18-10-20(24(28)32-13-16(4)5)21(25(29)33-14-17(6)7)11-19(18)23(27)31-12-15(2)3/h8,18-21H,1-2,4,6,9-14H2,3,5,7H3.
What are the key properties of 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate?
1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate has a molecular weight of 462.54 g/mol, XLogP of 3.33, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 22715251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).