[hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid

C9H23O9P3 — CID 174348887

IUPAC[hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid
SMILESCCCCC(C)(CCC)P(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H23O9P3/c1-4-6-8-9(3,7-5-2)19(10,11)17-21(15,16)18-20(12,13)14/h4-8H2,1-3H3,(H,10,11)(H,15,16)(H2,12,13,14)
InChIKeyLWSUFXLSJWEJNU-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.15
Rot. Bonds10

About [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid

[hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid (PubChem CID 174348887) has the molecular formula C9H23O9P3 and a molecular weight of 368.20 g/mol. Its IUPAC name is [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid.

Molecular Properties

Compound Name[hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid
PubChem CID174348887
Molecular FormulaC9H23O9P3
Molecular Weight368.20 g/mol
Exact Mass368.06
IUPAC Name[hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid
SMILESCCCCC(C)(CCC)P(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H23O9P3/c1-4-6-8-9(3,7-5-2)19(10,11)17-21(15,16)18-20(12,13)14/h4-8H2,1-3H3,(H,10,11)(H,15,16)(H2,12,13,14)
InChIKeyLWSUFXLSJWEJNU-UHFFFAOYSA-N
XLogP3.15
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
butyl phosphono hydrogen phosphate
CID 22278195
decane;phosphono dihydrogen phosphate
CID 157375636
CID 131848730
CID 131848730
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
CID 170843855
CID 170843855
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
5-propylnonan-5-ylphosphonic acid
CID 19438491
(1-butoxy-3-methyl-1-oxoheptan-3-yl)phosphonic acid
CID 87358970

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid?
The IUPAC name of [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid (CID 174348887) is [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid.
What is the SMILES notation for [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid?
The canonical SMILES for [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid is CCCCC(C)(CCC)P(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid?
The InChIKey is LWSUFXLSJWEJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23O9P3/c1-4-6-8-9(3,7-5-2)19(10,11)17-21(15,16)18-20(12,13)14/h4-8H2,1-3H3,(H,10,11)(H,15,16)(H2,12,13,14).
What are the key properties of [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid?
[hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid has a molecular weight of 368.20 g/mol, XLogP of 3.15, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phosphonooxy)phosphoryl]oxy-(4-methyloctan-4-yl)phosphinic acid is sourced from PubChem (CID 174348887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).