tris(4-methylpent-4-en-2-yl) phosphate

C18H33O4P — CID 21284659

IUPACtris(4-methylpent-4-en-2-yl) phosphate
SMILESC=C(C)CC(C)OP(=O)(OC(C)CC(=C)C)OC(C)CC(=C)C
InChIInChI=1S/C18H33O4P/c1-13(2)10-16(7)20-23(19,21-17(8)11-14(3)4)22-18(9)12-15(5)6/h16-18H,1,3,5,10-12H2,2,4,6-9H3
InChIKeyRMBCCIYJQJXJKP-UHFFFAOYSA-N
MW344.43 g/mol
LogP6.21
Rot. Bonds12

About tris(4-methylpent-4-en-2-yl) phosphate

tris(4-methylpent-4-en-2-yl) phosphate (PubChem CID 21284659) has the molecular formula C18H33O4P and a molecular weight of 344.43 g/mol. Its IUPAC name is tris(4-methylpent-4-en-2-yl) phosphate.

Molecular Properties

Compound Nametris(4-methylpent-4-en-2-yl) phosphate
PubChem CID21284659
Molecular FormulaC18H33O4P
Molecular Weight344.43 g/mol
Exact Mass344.21
IUPAC Nametris(4-methylpent-4-en-2-yl) phosphate
SMILESC=C(C)CC(C)OP(=O)(OC(C)CC(=C)C)OC(C)CC(=C)C
InChIInChI=1S/C18H33O4P/c1-13(2)10-16(7)20-23(19,21-17(8)11-14(3)4)22-18(9)12-15(5)6/h16-18H,1,3,5,10-12H2,2,4,6-9H3
InChIKeyRMBCCIYJQJXJKP-UHFFFAOYSA-N
XLogP6.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.43
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(4-methylpent-4-en-2-yl) phosphate?
The IUPAC name of tris(4-methylpent-4-en-2-yl) phosphate (CID 21284659) is tris(4-methylpent-4-en-2-yl) phosphate.
What is the SMILES notation for tris(4-methylpent-4-en-2-yl) phosphate?
The canonical SMILES for tris(4-methylpent-4-en-2-yl) phosphate is C=C(C)CC(C)OP(=O)(OC(C)CC(=C)C)OC(C)CC(=C)C.
What is the InChIKey of tris(4-methylpent-4-en-2-yl) phosphate?
The InChIKey is RMBCCIYJQJXJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O4P/c1-13(2)10-16(7)20-23(19,21-17(8)11-14(3)4)22-18(9)12-15(5)6/h16-18H,1,3,5,10-12H2,2,4,6-9H3.
What are the key properties of tris(4-methylpent-4-en-2-yl) phosphate?
tris(4-methylpent-4-en-2-yl) phosphate has a molecular weight of 344.43 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylpent-4-en-2-yl) phosphate is sourced from PubChem (CID 21284659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).