methyl 3-methoxy-3-phosphorosobutanoate

C6H11O4P — CID 175022379

IUPACmethyl 3-methoxy-3-phosphorosobutanoate
SMILESCOC(=O)CC(C)(OC)P=O
InChIInChI=1S/C6H11O4P/c1-6(10-3,11-8)4-5(7)9-2/h4H2,1-3H3
InChIKeyIFAWRCUFNRARKO-UHFFFAOYSA-N
MW178.12 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-methoxy-3-phosphorosobutanoate

methyl 3-methoxy-3-phosphorosobutanoate (PubChem CID 175022379) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is methyl 3-methoxy-3-phosphorosobutanoate.

Molecular Properties

Compound Namemethyl 3-methoxy-3-phosphorosobutanoate
PubChem CID175022379
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Namemethyl 3-methoxy-3-phosphorosobutanoate
SMILESCOC(=O)CC(C)(OC)P=O
InChIInChI=1S/C6H11O4P/c1-6(10-3,11-8)4-5(7)9-2/h4H2,1-3H3
InChIKeyIFAWRCUFNRARKO-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-3-phosphorosobutanoate?
The IUPAC name of methyl 3-methoxy-3-phosphorosobutanoate (CID 175022379) is methyl 3-methoxy-3-phosphorosobutanoate.
What is the SMILES notation for methyl 3-methoxy-3-phosphorosobutanoate?
The canonical SMILES for methyl 3-methoxy-3-phosphorosobutanoate is COC(=O)CC(C)(OC)P=O.
What is the InChIKey of methyl 3-methoxy-3-phosphorosobutanoate?
The InChIKey is IFAWRCUFNRARKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-6(10-3,11-8)4-5(7)9-2/h4H2,1-3H3.
What are the key properties of methyl 3-methoxy-3-phosphorosobutanoate?
methyl 3-methoxy-3-phosphorosobutanoate has a molecular weight of 178.12 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-3-phosphorosobutanoate is sourced from PubChem (CID 175022379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).