1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane

C36H78O8P4 — CID 23081780

IUPAC1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane
SMILESCCC(C)P(=O)(OCC(OP(=O)(C(C)CC)C(C)CC)C(COP(=O)(C(C)CC)C(C)CC)OP(=O)(C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C36H78O8P4/c1-17-27(9)45(37,28(10)18-2)41-25-35(43-47(39,31(13)21-5)32(14)22-6)36(44-48(40,33(15)23-7)34(16)24-8)26-42-46(38,29(11)19-3)30(12)20-4/h27-36H,17-26H2,1-16H3
InChIKeyZJFRCKVQXHMMAJ-UHFFFAOYSA-N
MW762.91 g/mol
LogP13.29
Rot. Bonds27

About 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane

1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane (PubChem CID 23081780) has the molecular formula C36H78O8P4 and a molecular weight of 762.91 g/mol. Its IUPAC name is 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane.

Molecular Properties

Compound Name1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane
PubChem CID23081780
Molecular FormulaC36H78O8P4
Molecular Weight762.91 g/mol
Exact Mass762.46
IUPAC Name1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane
SMILESCCC(C)P(=O)(OCC(OP(=O)(C(C)CC)C(C)CC)C(COP(=O)(C(C)CC)C(C)CC)OP(=O)(C(C)CC)C(C)CC)C(C)CC
InChIInChI=1S/C36H78O8P4/c1-17-27(9)45(37,28(10)18-2)41-25-35(43-47(39,31(13)21-5)32(14)22-6)36(44-48(40,33(15)23-7)34(16)24-8)26-42-46(38,29(11)19-3)30(12)20-4/h27-36H,17-26H2,1-16H3
InChIKeyZJFRCKVQXHMMAJ-UHFFFAOYSA-N
XLogP13.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane?
The IUPAC name of 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane (CID 23081780) is 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane.
What is the SMILES notation for 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane?
The canonical SMILES for 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane is CCC(C)P(=O)(OCC(OP(=O)(C(C)CC)C(C)CC)C(COP(=O)(C(C)CC)C(C)CC)OP(=O)(C(C)CC)C(C)CC)C(C)CC.
What is the InChIKey of 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane?
The InChIKey is ZJFRCKVQXHMMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H78O8P4/c1-17-27(9)45(37,28(10)18-2)41-25-35(43-47(39,31(13)21-5)32(14)22-6)36(44-48(40,33(15)23-7)34(16)24-8)26-42-46(38,29(11)19-3)30(12)20-4/h27-36H,17-26H2,1-16H3.
What are the key properties of 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane?
1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane has a molecular weight of 762.91 g/mol, XLogP of 13.29, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrakis[di(butan-2-yl)phosphoryloxy]butane is sourced from PubChem (CID 23081780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).