tris[(E)-3-methylbut-1-enyl] phosphate

C15H27O4P — CID 140661561

IUPACtris[(E)-3-methylbut-1-enyl] phosphate
SMILESCC(C)/C=C/OP(=O)(O/C=C/C(C)C)O/C=C/C(C)C
InChIInChI=1S/C15H27O4P/c1-13(2)7-10-17-20(16,18-11-8-14(3)4)19-12-9-15(5)6/h7-15H,1-6H3/b10-7+,11-8+,12-9+
InChIKeySQAISTCQTGKZOL-SRDSWEMOSA-N
MW302.35 g/mol
LogP5.65
Rot. Bonds9

About tris[(E)-3-methylbut-1-enyl] phosphate

tris[(E)-3-methylbut-1-enyl] phosphate (PubChem CID 140661561) has the molecular formula C15H27O4P and a molecular weight of 302.35 g/mol. Its IUPAC name is tris[(E)-3-methylbut-1-enyl] phosphate.

Molecular Properties

Compound Nametris[(E)-3-methylbut-1-enyl] phosphate
PubChem CID140661561
Molecular FormulaC15H27O4P
Molecular Weight302.35 g/mol
Exact Mass302.16
IUPAC Nametris[(E)-3-methylbut-1-enyl] phosphate
SMILESCC(C)/C=C/OP(=O)(O/C=C/C(C)C)O/C=C/C(C)C
InChIInChI=1S/C15H27O4P/c1-13(2)7-10-17-20(16,18-11-8-14(3)4)19-12-9-15(5)6/h7-15H,1-6H3/b10-7+,11-8+,12-9+
InChIKeySQAISTCQTGKZOL-SRDSWEMOSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.35
LogP ≤ 55.65
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'}

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Frequently Asked Questions

What is the IUPAC name of tris[(E)-3-methylbut-1-enyl] phosphate?
The IUPAC name of tris[(E)-3-methylbut-1-enyl] phosphate (CID 140661561) is tris[(E)-3-methylbut-1-enyl] phosphate.
What is the SMILES notation for tris[(E)-3-methylbut-1-enyl] phosphate?
The canonical SMILES for tris[(E)-3-methylbut-1-enyl] phosphate is CC(C)/C=C/OP(=O)(O/C=C/C(C)C)O/C=C/C(C)C.
What is the InChIKey of tris[(E)-3-methylbut-1-enyl] phosphate?
The InChIKey is SQAISTCQTGKZOL-SRDSWEMOSA-N. The full InChI is InChI=1S/C15H27O4P/c1-13(2)7-10-17-20(16,18-11-8-14(3)4)19-12-9-15(5)6/h7-15H,1-6H3/b10-7+,11-8+,12-9+.
What are the key properties of tris[(E)-3-methylbut-1-enyl] phosphate?
tris[(E)-3-methylbut-1-enyl] phosphate has a molecular weight of 302.35 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(E)-3-methylbut-1-enyl] phosphate is sourced from PubChem (CID 140661561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).