(4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate

C14H18O7P- — CID 10336660

IUPAC(4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate
SMILESCCCC(=O)Oc1ccc(COP(=O)([O-])CC(=O)OC)cc1
InChIInChI=1S/C14H19O7P/c1-3-4-13(15)21-12-7-5-11(6-8-12)9-20-22(17,18)10-14(16)19-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)/p-1
InChIKeyODRGXVZJSWOSMJ-UHFFFAOYSA-M
MW329.27 g/mol
LogP1.64
Rot. Bonds8

About (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate

(4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate (PubChem CID 10336660) has the molecular formula C14H18O7P- and a molecular weight of 329.27 g/mol. Its IUPAC name is (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate.

Molecular Properties

Compound Name(4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate
PubChem CID10336660
Molecular FormulaC14H18O7P-
Molecular Weight329.27 g/mol
Exact Mass329.08
IUPAC Name(4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate
SMILESCCCC(=O)Oc1ccc(COP(=O)([O-])CC(=O)OC)cc1
InChIInChI=1S/C14H19O7P/c1-3-4-13(15)21-12-7-5-11(6-8-12)9-20-22(17,18)10-14(16)19-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)/p-1
InChIKeyODRGXVZJSWOSMJ-UHFFFAOYSA-M
XLogP1.64
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.64
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-(2,2-dimethylpropanoyloxy)phenyl]methoxy-(2-methoxy-2-oxoethyl)phosphinate
CID 10246815
(4-acetyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinic acid
CID 10086206
phenyl butanoate
CID 20354
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173455063
phenyl butanoate;phenyl propanoate
CID 139490117
carbonochloridic acid;phenyl butanoate
CID 174739979
3-(4-butanoyloxyphenyl)pent-2-enoic acid
CID 70347835
4-pentanoyloxybenzoic acid
CID 22756882
(2R,3S)-3-(4-butanoyloxyphenyl)oxirane-2-carboxylic acid
CID 57167315

Frequently Asked Questions

What is the IUPAC name of (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate?
The IUPAC name of (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate (CID 10336660) is (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate.
What is the SMILES notation for (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate?
The canonical SMILES for (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate is CCCC(=O)Oc1ccc(COP(=O)([O-])CC(=O)OC)cc1.
What is the InChIKey of (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate?
The InChIKey is ODRGXVZJSWOSMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19O7P/c1-3-4-13(15)21-12-7-5-11(6-8-12)9-20-22(17,18)10-14(16)19-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)/p-1.
What are the key properties of (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate?
(4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate has a molecular weight of 329.27 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoyloxyphenyl)methoxy-(2-methoxy-2-oxoethyl)phosphinate is sourced from PubChem (CID 10336660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).