[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate

C15H20O7P- — CID 10246815

IUPAC[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
SMILESCOC(=O)CP(=O)([O-])OCc1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H21O7P/c1-15(2,3)14(17)22-12-7-5-11(6-8-12)9-21-23(18,19)10-13(16)20-4/h5-8H,9-10H2,1-4H3,(H,18,19)/p-1
InChIKeyMJLXBQGZERKNRJ-UHFFFAOYSA-M
MW343.29 g/mol
LogP1.88
Rot. Bonds6

About [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate

[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate (PubChem CID 10246815) has the molecular formula C15H20O7P- and a molecular weight of 343.29 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
PubChem CID10246815
Molecular FormulaC15H20O7P-
Molecular Weight343.29 g/mol
Exact Mass343.10
IUPAC Name[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
SMILESCOC(=O)CP(=O)([O-])OCc1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H21O7P/c1-15(2,3)14(17)22-12-7-5-11(6-8-12)9-21-23(18,19)10-13(16)20-4/h5-8H,9-10H2,1-4H3,(H,18,19)/p-1
InChIKeyMJLXBQGZERKNRJ-UHFFFAOYSA-M
XLogP1.88
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate
CID 10336660
(4-acetyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinic acid
CID 10086206
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
[4-(but-3-ynylperoxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427002
[4-(1-hydroxy-3-methoxy-3-oxopropyl)phenyl] 2,2-dimethylpropanoate;[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 161343239
2-O-[[6-(2,2-dimethylpropanoyloxy)naphthalen-2-yl]methyl] 1-O-methyl oxalate
CID 175695280
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
(4-acetyloxyphenyl)methoxy-methylphosphinic acid
CID 14959132

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate?
The IUPAC name of [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate (CID 10246815) is [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate.
What is the SMILES notation for [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate?
The canonical SMILES for [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate is COC(=O)CP(=O)([O-])OCc1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate?
The InChIKey is MJLXBQGZERKNRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21O7P/c1-15(2,3)14(17)22-12-7-5-11(6-8-12)9-21-23(18,19)10-13(16)20-4/h5-8H,9-10H2,1-4H3,(H,18,19)/p-1.
What are the key properties of [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate?
[4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate has a molecular weight of 343.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate is sourced from PubChem (CID 10246815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).