tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid

C26H33O8P — CID 175726646

IUPACtris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid
SMILESC=CCOP(=O)(OCC=C)OCC=C.C=CCc1cc(C(=O)O)c(C(=O)O)c(CC=C)c1CC=C
InChIInChI=1S/C17H18O4.C9H15O4P/c1-4-7-11-10-14(16(18)19)15(17(20)21)13(9-6-3)12(11)8-5-2;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6,10H,1-3,7-9H2,(H,18,19)(H,20,21);4-6H,1-3,7-9H2
InChIKeyZRQXKIHEJWFCFU-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.97
Rot. Bonds17

About tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid

tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid (PubChem CID 175726646) has the molecular formula C26H33O8P and a molecular weight of 504.52 g/mol. Its IUPAC name is tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid.

Molecular Properties

Compound Nametris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid
PubChem CID175726646
Molecular FormulaC26H33O8P
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC Nametris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid
SMILESC=CCOP(=O)(OCC=C)OCC=C.C=CCc1cc(C(=O)O)c(C(=O)O)c(CC=C)c1CC=C
InChIInChI=1S/C17H18O4.C9H15O4P/c1-4-7-11-10-14(16(18)19)15(17(20)21)13(9-6-3)12(11)8-5-2;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6,10H,1-3,7-9H2,(H,18,19)(H,20,21);4-6H,1-3,7-9H2
InChIKeyZRQXKIHEJWFCFU-UHFFFAOYSA-N
XLogP5.97
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid?
The IUPAC name of tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid (CID 175726646) is tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid.
What is the SMILES notation for tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid?
The canonical SMILES for tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid is C=CCOP(=O)(OCC=C)OCC=C.C=CCc1cc(C(=O)O)c(C(=O)O)c(CC=C)c1CC=C.
What is the InChIKey of tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid?
The InChIKey is ZRQXKIHEJWFCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.C9H15O4P/c1-4-7-11-10-14(16(18)19)15(17(20)21)13(9-6-3)12(11)8-5-2;1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6,10H,1-3,7-9H2,(H,18,19)(H,20,21);4-6H,1-3,7-9H2.
What are the key properties of tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid?
tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid has a molecular weight of 504.52 g/mol, XLogP of 5.97, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid is sourced from PubChem (CID 175726646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).