(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium

C7H11O6P — CID 6372064

IUPAC(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium
SMILESCOC(=O)CC(C[P+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H11O6P/c1-12-6(8)3-5(4-14(10)11)7(9)13-2/h5H,3-4H2,1-2H3
InChIKeyFFIPVTMDOUIHCE-UHFFFAOYSA-N
MW222.13 g/mol
LogP-0.56
Rot. Bonds5

About (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium

(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium (PubChem CID 6372064) has the molecular formula C7H11O6P and a molecular weight of 222.13 g/mol. Its IUPAC name is (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium.

Molecular Properties

Compound Name(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium
PubChem CID6372064
Molecular FormulaC7H11O6P
Molecular Weight222.13 g/mol
Exact Mass222.03
IUPAC Name(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium
SMILESCOC(=O)CC(C[P+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H11O6P/c1-12-6(8)3-5(4-14(10)11)7(9)13-2/h5H,3-4H2,1-2H3
InChIKeyFFIPVTMDOUIHCE-UHFFFAOYSA-N
XLogP-0.56
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
dimethyl 2-[(dimethylamino)methyl]butanedioate
CID 11106437
(4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium
CID 89220490
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate
CID 25128449
2-ethyl-4-methoxy-4-oxobutanoate
CID 19842564
dimethyl 2-phosphanylbutanedioate
CID 57266092
2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
CID 44568199
[1,6-dimethoxy-3,4-bis(methoxycarbonyl)-1,6-dioxohexan-2-yl]-methoxy-oxophosphanium
CID 20749529
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
CID 20670459

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium?
The IUPAC name of (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium (CID 6372064) is (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium.
What is the SMILES notation for (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium?
The canonical SMILES for (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium is COC(=O)CC(C[P+](=O)[O-])C(=O)OC.
What is the InChIKey of (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium?
The InChIKey is FFIPVTMDOUIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O6P/c1-12-6(8)3-5(4-14(10)11)7(9)13-2/h5H,3-4H2,1-2H3.
What are the key properties of (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium?
(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium has a molecular weight of 222.13 g/mol, XLogP of -0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium is sourced from PubChem (CID 6372064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).