dimethyl 2-phosphanylbutanedioate

C6H11O4P — CID 57266092

IUPACdimethyl 2-phosphanylbutanedioate
SMILESCOC(=O)CC(P)C(=O)OC
InChIInChI=1S/C6H11O4P/c1-9-5(7)3-4(11)6(8)10-2/h4H,3,11H2,1-2H3
InChIKeyYQHONCJKIABZHY-UHFFFAOYSA-N
MW178.12 g/mol
LogP-0.03
Rot. Bonds3

About dimethyl 2-phosphanylbutanedioate

dimethyl 2-phosphanylbutanedioate (PubChem CID 57266092) has the molecular formula C6H11O4P and a molecular weight of 178.12 g/mol. Its IUPAC name is dimethyl 2-phosphanylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-phosphanylbutanedioate
PubChem CID57266092
Molecular FormulaC6H11O4P
Molecular Weight178.12 g/mol
Exact Mass178.04
IUPAC Namedimethyl 2-phosphanylbutanedioate
SMILESCOC(=O)CC(P)C(=O)OC
InChIInChI=1S/C6H11O4P/c1-9-5(7)3-4(11)6(8)10-2/h4H,3,11H2,1-2H3
InChIKeyYQHONCJKIABZHY-UHFFFAOYSA-N
XLogP-0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.12
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate
CID 101269245
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
dimethyl 2-[(dimethylamino)methyl]butanedioate
CID 11106437
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl 3-(aminomethyl)-4-methylpentanoate
CID 66096191

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phosphanylbutanedioate?
The IUPAC name of dimethyl 2-phosphanylbutanedioate (CID 57266092) is dimethyl 2-phosphanylbutanedioate.
What is the SMILES notation for dimethyl 2-phosphanylbutanedioate?
The canonical SMILES for dimethyl 2-phosphanylbutanedioate is COC(=O)CC(P)C(=O)OC.
What is the InChIKey of dimethyl 2-phosphanylbutanedioate?
The InChIKey is YQHONCJKIABZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O4P/c1-9-5(7)3-4(11)6(8)10-2/h4H,3,11H2,1-2H3.
What are the key properties of dimethyl 2-phosphanylbutanedioate?
dimethyl 2-phosphanylbutanedioate has a molecular weight of 178.12 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phosphanylbutanedioate is sourced from PubChem (CID 57266092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).