tris(2,3-dimethylbut-3-en-2-yl) phosphate

C18H33O4P — CID 88802532

IUPACtris(2,3-dimethylbut-3-en-2-yl) phosphate
SMILESC=C(C)C(C)(C)OP(=O)(OC(C)(C)C(=C)C)OC(C)(C)C(=C)C
InChIInChI=1S/C18H33O4P/c1-13(2)16(7,8)20-23(19,21-17(9,10)14(3)4)22-18(11,12)15(5)6/h1,3,5H2,2,4,6-12H3
InChIKeyBNMVZDFZJMZTBR-UHFFFAOYSA-N
MW344.43 g/mol
LogP6.21
Rot. Bonds9

About tris(2,3-dimethylbut-3-en-2-yl) phosphate

tris(2,3-dimethylbut-3-en-2-yl) phosphate (PubChem CID 88802532) has the molecular formula C18H33O4P and a molecular weight of 344.43 g/mol. Its IUPAC name is tris(2,3-dimethylbut-3-en-2-yl) phosphate.

Molecular Properties

Compound Nametris(2,3-dimethylbut-3-en-2-yl) phosphate
PubChem CID88802532
Molecular FormulaC18H33O4P
Molecular Weight344.43 g/mol
Exact Mass344.21
IUPAC Nametris(2,3-dimethylbut-3-en-2-yl) phosphate
SMILESC=C(C)C(C)(C)OP(=O)(OC(C)(C)C(=C)C)OC(C)(C)C(=C)C
InChIInChI=1S/C18H33O4P/c1-13(2)16(7,8)20-23(19,21-17(9,10)14(3)4)22-18(11,12)15(5)6/h1,3,5H2,2,4,6-12H3
InChIKeyBNMVZDFZJMZTBR-UHFFFAOYSA-N
XLogP6.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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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Related Compounds

Bis[(3-ethyl-2-methylpent-1-en-3-yl)oxy]-oxophosphanium
CID 20465863
2,3-Dimethylbut-3-en-2-yl dihydrogen phosphate
CID 21387478
Tris(3-methylbuta-1,3-dien-2-yl) phosphate
CID 88803398
Dimethyl 3-(tributylstannylmethyl)but-3-en-2-yl phosphate
CID 177577397

Frequently Asked Questions

What is the IUPAC name of tris(2,3-dimethylbut-3-en-2-yl) phosphate?
The IUPAC name of tris(2,3-dimethylbut-3-en-2-yl) phosphate (CID 88802532) is tris(2,3-dimethylbut-3-en-2-yl) phosphate.
What is the SMILES notation for tris(2,3-dimethylbut-3-en-2-yl) phosphate?
The canonical SMILES for tris(2,3-dimethylbut-3-en-2-yl) phosphate is C=C(C)C(C)(C)OP(=O)(OC(C)(C)C(=C)C)OC(C)(C)C(=C)C.
What is the InChIKey of tris(2,3-dimethylbut-3-en-2-yl) phosphate?
The InChIKey is BNMVZDFZJMZTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O4P/c1-13(2)16(7,8)20-23(19,21-17(9,10)14(3)4)22-18(11,12)15(5)6/h1,3,5H2,2,4,6-12H3.
What are the key properties of tris(2,3-dimethylbut-3-en-2-yl) phosphate?
tris(2,3-dimethylbut-3-en-2-yl) phosphate has a molecular weight of 344.43 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-dimethylbut-3-en-2-yl) phosphate is sourced from PubChem (CID 88802532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).