1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate

C13H25O9P — CID 160801793

IUPAC1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate
SMILESCC(=O)OC(C)OP(=O)(OC(C)OC(=O)O)OC(C)(C)C(C)C
InChIInChI=1S/C13H25O9P/c1-8(2)13(6,7)22-23(17,20-10(4)18-9(3)14)21-11(5)19-12(15)16/h8,10-11H,1-7H3,(H,15,16)
InChIKeyXIBNYXSMYBGNND-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.53
Rot. Bonds9

About 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate

1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate (PubChem CID 160801793) has the molecular formula C13H25O9P and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate.

Molecular Properties

Compound Name1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate
PubChem CID160801793
Molecular FormulaC13H25O9P
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate
SMILESCC(=O)OC(C)OP(=O)(OC(C)OC(=O)O)OC(C)(C)C(C)C
InChIInChI=1S/C13H25O9P/c1-8(2)13(6,7)22-23(17,20-10(4)18-9(3)14)21-11(5)19-12(15)16/h8,10-11H,1-7H3,(H,15,16)
InChIKeyXIBNYXSMYBGNND-UHFFFAOYSA-N
XLogP3.53
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate?
The IUPAC name of 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate (CID 160801793) is 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate.
What is the SMILES notation for 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate?
The canonical SMILES for 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate is CC(=O)OC(C)OP(=O)(OC(C)OC(=O)O)OC(C)(C)C(C)C.
What is the InChIKey of 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate?
The InChIKey is XIBNYXSMYBGNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O9P/c1-8(2)13(6,7)22-23(17,20-10(4)18-9(3)14)21-11(5)19-12(15)16/h8,10-11H,1-7H3,(H,15,16).
What are the key properties of 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate?
1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate has a molecular weight of 356.31 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-carboxyoxyethoxy(2,3-dimethylbutan-2-yloxy)phosphoryl]oxyethyl acetate is sourced from PubChem (CID 160801793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).