lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate

C10H21LiO11P2 — CID 23676500

IUPAClithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate
SMILESCC(O)(CC(=O)[O-])CC(O)CCCCOP(=O)(O)OP(=O)(O)O.[Li+]
InChIInChI=1S/C10H22O11P2.Li/c1-10(14,7-9(12)13)6-8(11)4-2-3-5-20-23(18,19)21-22(15,16)17;/h8,11,14H,2-7H2,1H3,(H,12,13)(H,18,19)(H2,15,16,17);/q;+1/p-1
InChIKeyUCLBHKYZOYPPHL-UHFFFAOYSA-M
MW386.16 g/mol
LogP-3.97
Rot. Bonds12

About lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate

lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate (PubChem CID 23676500) has the molecular formula C10H21LiO11P2 and a molecular weight of 386.16 g/mol. Its IUPAC name is lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate.

Molecular Properties

Compound Namelithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate
PubChem CID23676500
Molecular FormulaC10H21LiO11P2
Molecular Weight386.16 g/mol
Exact Mass386.07
IUPAC Namelithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate
SMILESCC(O)(CC(=O)[O-])CC(O)CCCCOP(=O)(O)OP(=O)(O)O.[Li+]
InChIInChI=1S/C10H22O11P2.Li/c1-10(14,7-9(12)13)6-8(11)4-2-3-5-20-23(18,19)21-22(15,16)17;/h8,11,14H,2-7H2,1H3,(H,12,13)(H,18,19)(H2,15,16,17);/q;+1/p-1
InChIKeyUCLBHKYZOYPPHL-UHFFFAOYSA-M
XLogP-3.97
TPSA193.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 5-3.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
CID 141159700
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
CID 5289334
butyl phosphono hydrogen phosphate
CID 22278195
[hydroxy(6-methylheptoxy)phosphoryl] 6-methylheptyl hydrogen phosphate
CID 534663
5,6-dihydroxyhexyl methyl hydrogen phosphate
CID 21059323
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate
CID 87650320
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
CID 175031846
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390

Frequently Asked Questions

What is the IUPAC name of lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate?
The IUPAC name of lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate (CID 23676500) is lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate.
What is the SMILES notation for lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate?
The canonical SMILES for lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate is CC(O)(CC(=O)[O-])CC(O)CCCCOP(=O)(O)OP(=O)(O)O.[Li+].
What is the InChIKey of lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate?
The InChIKey is UCLBHKYZOYPPHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O11P2.Li/c1-10(14,7-9(12)13)6-8(11)4-2-3-5-20-23(18,19)21-22(15,16)17;/h8,11,14H,2-7H2,1H3,(H,12,13)(H,18,19)(H2,15,16,17);/q;+1/p-1.
What are the key properties of lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate?
lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate has a molecular weight of 386.16 g/mol, XLogP of -3.97, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,5-dihydroxy-9-[hydroxy(phosphonooxy)phosphoryl]oxy-3-methylnonanoate is sourced from PubChem (CID 23676500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).