[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C20H38O13P2 — CID 23174163

IUPAC[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)C(C)(O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C20H38O13P2/c1-17(2,3)14(21)28-11-31-34(25,26)20(10,24)35(27,32-12-29-15(22)18(4,5)6)33-13-30-16(23)19(7,8)9/h24H,11-13H2,1-10H3,(H,25,26)
InChIKeyMNYSFTVIKLHILG-UHFFFAOYSA-N
MW548.46 g/mol
LogP3.72
Rot. Bonds11

About [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 23174163) has the molecular formula C20H38O13P2 and a molecular weight of 548.46 g/mol. Its IUPAC name is [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID23174163
Molecular FormulaC20H38O13P2
Molecular Weight548.46 g/mol
Exact Mass548.18
IUPAC Name[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)C(C)(O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C20H38O13P2/c1-17(2,3)14(21)28-11-31-34(25,26)20(10,24)35(27,32-12-29-15(22)18(4,5)6)33-13-30-16(23)19(7,8)9/h24H,11-13H2,1-10H3,(H,25,26)
InChIKeyMNYSFTVIKLHILG-UHFFFAOYSA-N
XLogP3.72
TPSA181.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 23174163) is [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)C(C)(O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is MNYSFTVIKLHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O13P2/c1-17(2,3)14(21)28-11-31-34(25,26)20(10,24)35(27,32-12-29-15(22)18(4,5)6)33-13-30-16(23)19(7,8)9/h24H,11-13H2,1-10H3,(H,25,26).
What are the key properties of [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
[1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 548.46 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-1-hydroxyethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 23174163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).