1,2-bis[di(propan-2-yl)phosphoryloxy]butane

C16H36O4P2 — CID 23081866

IUPAC1,2-bis[di(propan-2-yl)phosphoryloxy]butane
SMILESCCC(COP(=O)(C(C)C)C(C)C)OP(=O)(C(C)C)C(C)C
InChIInChI=1S/C16H36O4P2/c1-10-16(20-22(18,14(6)7)15(8)9)11-19-21(17,12(2)3)13(4)5/h12-16H,10-11H2,1-9H3
InChIKeyIQAOMRCXMFOAIF-UHFFFAOYSA-N
MW354.41 g/mol
LogP5.99
Rot. Bonds10

About 1,2-bis[di(propan-2-yl)phosphoryloxy]butane

1,2-bis[di(propan-2-yl)phosphoryloxy]butane (PubChem CID 23081866) has the molecular formula C16H36O4P2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1,2-bis[di(propan-2-yl)phosphoryloxy]butane.

Molecular Properties

Compound Name1,2-bis[di(propan-2-yl)phosphoryloxy]butane
PubChem CID23081866
Molecular FormulaC16H36O4P2
Molecular Weight354.41 g/mol
Exact Mass354.21
IUPAC Name1,2-bis[di(propan-2-yl)phosphoryloxy]butane
SMILESCCC(COP(=O)(C(C)C)C(C)C)OP(=O)(C(C)C)C(C)C
InChIInChI=1S/C16H36O4P2/c1-10-16(20-22(18,14(6)7)15(8)9)11-19-21(17,12(2)3)13(4)5/h12-16H,10-11H2,1-9H3
InChIKeyIQAOMRCXMFOAIF-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bis[di(propan-2-yl)phosphoryloxy]butane?
The IUPAC name of 1,2-bis[di(propan-2-yl)phosphoryloxy]butane (CID 23081866) is 1,2-bis[di(propan-2-yl)phosphoryloxy]butane.
What is the SMILES notation for 1,2-bis[di(propan-2-yl)phosphoryloxy]butane?
The canonical SMILES for 1,2-bis[di(propan-2-yl)phosphoryloxy]butane is CCC(COP(=O)(C(C)C)C(C)C)OP(=O)(C(C)C)C(C)C.
What is the InChIKey of 1,2-bis[di(propan-2-yl)phosphoryloxy]butane?
The InChIKey is IQAOMRCXMFOAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36O4P2/c1-10-16(20-22(18,14(6)7)15(8)9)11-19-21(17,12(2)3)13(4)5/h12-16H,10-11H2,1-9H3.
What are the key properties of 1,2-bis[di(propan-2-yl)phosphoryloxy]butane?
1,2-bis[di(propan-2-yl)phosphoryloxy]butane has a molecular weight of 354.41 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[di(propan-2-yl)phosphoryloxy]butane is sourced from PubChem (CID 23081866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).