1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid

C11H18O13P2 — CID 88501862

IUPAC1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid
SMILESC=C(C)CCOP(=O)(O)OP(=O)(O)OC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18O13P2/c1-6(2)3-4-22-25(18,19)24-26(20,21)23-9(11(16)17)7(10(14)15)5-8(12)13/h7,9H,1,3-5H2,2H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyHFQDQDFHDDSDBQ-UHFFFAOYSA-N
MW420.20 g/mol
LogP0.83
Rot. Bonds13

About 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid

1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 88501862) has the molecular formula C11H18O13P2 and a molecular weight of 420.20 g/mol. Its IUPAC name is 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID88501862
Molecular FormulaC11H18O13P2
Molecular Weight420.20 g/mol
Exact Mass420.02
IUPAC Name1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid
SMILESC=C(C)CCOP(=O)(O)OP(=O)(O)OC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18O13P2/c1-6(2)3-4-22-25(18,19)24-26(20,21)23-9(11(16)17)7(10(14)15)5-8(12)13/h7,9H,1,3-5H2,2H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyHFQDQDFHDDSDBQ-UHFFFAOYSA-N
XLogP0.83
TPSA214.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.20
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylbut-3-enoxy)phosphoryl bis(3-methylbut-3-enyl) phosphate
CID 23615474
1-(carboxymethoxy)propane-1,2,3-tricarboxylic acid
CID 149436888
[3-methylbut-3-enoxy(oxido)phosphoryl] hydrogen phosphate
CID 155617037
3,3-bis(dimethylphosphoryl)propanoic acid
CID 155820609
2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid
CID 21478294
3-methylbut-3-enoxy(phosphonato)phosphinate
CID 153279870
[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid
CID 87439960
1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid
CID 162815713
[3-methylbut-3-enoxy(oxido)phosphoryl]oxy hydrogen phosphate
CID 135057894
[butoxy(3-methylbut-3-enoxy)phosphoryl] dibutyl phosphate
CID 14086662
3,6-dimethylhept-6-enoic acid
CID 114477602
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid (CID 88501862) is 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid is C=C(C)CCOP(=O)(O)OP(=O)(O)OC(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is HFQDQDFHDDSDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O13P2/c1-6(2)3-4-22-25(18,19)24-26(20,21)23-9(11(16)17)7(10(14)15)5-8(12)13/h7,9H,1,3-5H2,2H3,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid?
1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 420.20 g/mol, XLogP of 0.83, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[hydroxy(3-methylbut-3-enoxy)phosphoryl]oxyphosphoryl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 88501862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).