(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid

C8H15O7P — CID 118871938

IUPAC(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
SMILESCOC(=O)CCC(CP(=O)(O)O)C(=O)OC
InChIInChI=1S/C8H15O7P/c1-14-7(9)4-3-6(8(10)15-2)5-16(11,12)13/h6H,3-5H2,1-2H3,(H2,11,12,13)
InChIKeyVXTQJRHXHXXLGM-UHFFFAOYSA-N
MW254.17 g/mol
LogP-0.09
Rot. Bonds6

About (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid

(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid (PubChem CID 118871938) has the molecular formula C8H15O7P and a molecular weight of 254.17 g/mol. Its IUPAC name is (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid.

Molecular Properties

Compound Name(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
PubChem CID118871938
Molecular FormulaC8H15O7P
Molecular Weight254.17 g/mol
Exact Mass254.06
IUPAC Name(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
SMILESCOC(=O)CCC(CP(=O)(O)O)C(=O)OC
InChIInChI=1S/C8H15O7P/c1-14-7(9)4-3-6(8(10)15-2)5-16(11,12)13/h6H,3-5H2,1-2H3,(H2,11,12,13)
InChIKeyVXTQJRHXHXXLGM-UHFFFAOYSA-N
XLogP-0.09
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methoxy-(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphinic acid
CID 89208279
methyl 4-amino-4-oxobutanoate;2-methylpropylphosphonic acid
CID 19089071
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
(E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane
CID 158295078
[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]-5-methoxy-5-oxopentanoic acid;4-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-ethoxy-5-oxopentanoic acid;1-O-(2,2-dimethylpropanoyloxymethyl) 5-O-methyl 2-[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl]pentanedioate;(2-methoxycarbonyl-5-oxohexyl)phosphonic acid;methyl 2-[bis(propan-2-yloxycarbonyloxymethoxy)phosphorylmethyl]-5-oxohexanoate
CID 158891152
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-amino-4-bromobutanoate
CID 175158187
dimethyl 2-ethylnonanedioate
CID 87129030

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid?
The IUPAC name of (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid (CID 118871938) is (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid.
What is the SMILES notation for (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid?
The canonical SMILES for (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid is COC(=O)CCC(CP(=O)(O)O)C(=O)OC.
What is the InChIKey of (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid?
The InChIKey is VXTQJRHXHXXLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O7P/c1-14-7(9)4-3-6(8(10)15-2)5-16(11,12)13/h6H,3-5H2,1-2H3,(H2,11,12,13).
What are the key properties of (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid?
(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid has a molecular weight of 254.17 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid is sourced from PubChem (CID 118871938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).