tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate

C18H26O7 — CID 20600167

IUPACtris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESC=CCCOC(=O)CC(O)(CC(=O)OCCC=C)C(=O)OCCC=C
InChIInChI=1S/C18H26O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h4-6,22H,1-3,7-14H2
InChIKeyQUVIXVZXTZJXRK-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.86
Rot. Bonds14

About tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 20600167) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID20600167
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Nametris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESC=CCCOC(=O)CC(O)(CC(=O)OCCC=C)C(=O)OCCC=C
InChIInChI=1S/C18H26O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h4-6,22H,1-3,7-14H2
InChIKeyQUVIXVZXTZJXRK-UHFFFAOYSA-N
XLogP1.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 20600167) is tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate is C=CCCOC(=O)CC(O)(CC(=O)OCCC=C)C(=O)OCCC=C.
What is the InChIKey of tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is QUVIXVZXTZJXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h4-6,22H,1-3,7-14H2.
What are the key properties of tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.86, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(but-3-enyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 20600167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).