tris(3-methylbuta-1,3-dien-2-yl) phosphate

C15H21O4P — CID 88803398

IUPACtris(3-methylbuta-1,3-dien-2-yl) phosphate
SMILESC=C(C)C(=C)OP(=O)(OC(=C)C(=C)C)OC(=C)C(=C)C
InChIInChI=1S/C15H21O4P/c1-10(2)13(7)17-20(16,18-14(8)11(3)4)19-15(9)12(5)6/h1,3,5,7-9H2,2,4,6H3
InChIKeyNHQSPBYNZCRRDC-UHFFFAOYSA-N
MW296.30 g/mol
LogP5.41
Rot. Bonds9

About tris(3-methylbuta-1,3-dien-2-yl) phosphate

tris(3-methylbuta-1,3-dien-2-yl) phosphate (PubChem CID 88803398) has the molecular formula C15H21O4P and a molecular weight of 296.30 g/mol. Its IUPAC name is tris(3-methylbuta-1,3-dien-2-yl) phosphate.

Molecular Properties

Compound Nametris(3-methylbuta-1,3-dien-2-yl) phosphate
PubChem CID88803398
Molecular FormulaC15H21O4P
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Nametris(3-methylbuta-1,3-dien-2-yl) phosphate
SMILESC=C(C)C(=C)OP(=O)(OC(=C)C(=C)C)OC(=C)C(=C)C
InChIInChI=1S/C15H21O4P/c1-10(2)13(7)17-20(16,18-14(8)11(3)4)19-15(9)12(5)6/h1,3,5,7-9H2,2,4,6H3
InChIKeyNHQSPBYNZCRRDC-UHFFFAOYSA-N
XLogP5.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.30
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(3-methylbuta-1,3-dien-2-yl) phosphate?
The IUPAC name of tris(3-methylbuta-1,3-dien-2-yl) phosphate (CID 88803398) is tris(3-methylbuta-1,3-dien-2-yl) phosphate.
What is the SMILES notation for tris(3-methylbuta-1,3-dien-2-yl) phosphate?
The canonical SMILES for tris(3-methylbuta-1,3-dien-2-yl) phosphate is C=C(C)C(=C)OP(=O)(OC(=C)C(=C)C)OC(=C)C(=C)C.
What is the InChIKey of tris(3-methylbuta-1,3-dien-2-yl) phosphate?
The InChIKey is NHQSPBYNZCRRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O4P/c1-10(2)13(7)17-20(16,18-14(8)11(3)4)19-15(9)12(5)6/h1,3,5,7-9H2,2,4,6H3.
What are the key properties of tris(3-methylbuta-1,3-dien-2-yl) phosphate?
tris(3-methylbuta-1,3-dien-2-yl) phosphate has a molecular weight of 296.30 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methylbuta-1,3-dien-2-yl) phosphate is sourced from PubChem (CID 88803398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).