bis(2-methylpropyl) hydrogen phosphate;chromen-4-one

C17H25O6P — CID 175821411

IUPACbis(2-methylpropyl) hydrogen phosphate;chromen-4-one
SMILESCC(C)COP(=O)(O)OCC(C)C.O=c1ccoc2ccccc12
InChIInChI=1S/C9H6O2.C8H19O4P/c10-8-5-6-11-9-4-2-1-3-7(8)9;1-7(2)5-11-13(9,10)12-6-8(3)4/h1-6H;7-8H,5-6H2,1-4H3,(H,9,10)
InChIKeyHYMSPCGHHYXXOD-UHFFFAOYSA-N
MW356.36 g/mol
LogP4.22
Rot. Bonds6

About bis(2-methylpropyl) hydrogen phosphate;chromen-4-one

bis(2-methylpropyl) hydrogen phosphate;chromen-4-one (PubChem CID 175821411) has the molecular formula C17H25O6P and a molecular weight of 356.36 g/mol. Its IUPAC name is bis(2-methylpropyl) hydrogen phosphate;chromen-4-one.

Molecular Properties

Compound Namebis(2-methylpropyl) hydrogen phosphate;chromen-4-one
PubChem CID175821411
Molecular FormulaC17H25O6P
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC Namebis(2-methylpropyl) hydrogen phosphate;chromen-4-one
SMILESCC(C)COP(=O)(O)OCC(C)C.O=c1ccoc2ccccc12
InChIInChI=1S/C9H6O2.C8H19O4P/c10-8-5-6-11-9-4-2-1-3-7(8)9;1-7(2)5-11-13(9,10)12-6-8(3)4/h1-6H;7-8H,5-6H2,1-4H3,(H,9,10)
InChIKeyHYMSPCGHHYXXOD-UHFFFAOYSA-N
XLogP4.22
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) hydrogen phosphate;chromen-4-one?
The IUPAC name of bis(2-methylpropyl) hydrogen phosphate;chromen-4-one (CID 175821411) is bis(2-methylpropyl) hydrogen phosphate;chromen-4-one.
What is the SMILES notation for bis(2-methylpropyl) hydrogen phosphate;chromen-4-one?
The canonical SMILES for bis(2-methylpropyl) hydrogen phosphate;chromen-4-one is CC(C)COP(=O)(O)OCC(C)C.O=c1ccoc2ccccc12.
What is the InChIKey of bis(2-methylpropyl) hydrogen phosphate;chromen-4-one?
The InChIKey is HYMSPCGHHYXXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C8H19O4P/c10-8-5-6-11-9-4-2-1-3-7(8)9;1-7(2)5-11-13(9,10)12-6-8(3)4/h1-6H;7-8H,5-6H2,1-4H3,(H,9,10).
What are the key properties of bis(2-methylpropyl) hydrogen phosphate;chromen-4-one?
bis(2-methylpropyl) hydrogen phosphate;chromen-4-one has a molecular weight of 356.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) hydrogen phosphate;chromen-4-one is sourced from PubChem (CID 175821411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).