[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate

C16H34O9P2-2 — CID 59125142

IUPAC[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate
SMILESCC(C)(CCCCOCCCCC(C)(C)COP(=O)([O-])O)COP(=O)([O-])O
InChIInChI=1S/C16H36O9P2/c1-15(2,13-24-26(17,18)19)9-5-7-11-23-12-8-6-10-16(3,4)14-25-27(20,21)22/h5-14H2,1-4H3,(H2,17,18,19)(H2,20,21,22)/p-2
InChIKeyDTVMLGURMWVKHJ-UHFFFAOYSA-L
MW432.39 g/mol
LogP2.35
Rot. Bonds16

About [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate

[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate (PubChem CID 59125142) has the molecular formula C16H34O9P2-2 and a molecular weight of 432.39 g/mol. Its IUPAC name is [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate.

Molecular Properties

Compound Name[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate
PubChem CID59125142
Molecular FormulaC16H34O9P2-2
Molecular Weight432.39 g/mol
Exact Mass432.17
IUPAC Name[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate
SMILESCC(C)(CCCCOCCCCC(C)(C)COP(=O)([O-])O)COP(=O)([O-])O
InChIInChI=1S/C16H36O9P2/c1-15(2,13-24-26(17,18)19)9-5-7-11-23-12-8-6-10-16(3,4)14-25-27(20,21)22/h5-14H2,1-4H3,(H2,17,18,19)(H2,20,21,22)/p-2
InChIKeyDTVMLGURMWVKHJ-UHFFFAOYSA-L
XLogP2.35
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate?
The IUPAC name of [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate (CID 59125142) is [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate.
What is the SMILES notation for [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate?
The canonical SMILES for [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate is CC(C)(CCCCOCCCCC(C)(C)COP(=O)([O-])O)COP(=O)([O-])O.
What is the InChIKey of [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate?
The InChIKey is DTVMLGURMWVKHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H36O9P2/c1-15(2,13-24-26(17,18)19)9-5-7-11-23-12-8-6-10-16(3,4)14-25-27(20,21)22/h5-14H2,1-4H3,(H2,17,18,19)(H2,20,21,22)/p-2.
What are the key properties of [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate?
[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate has a molecular weight of 432.39 g/mol, XLogP of 2.35, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate is sourced from PubChem (CID 59125142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).