dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate

C10H14Br2O6 — CID 10691777

IUPACdimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)C(Br)(Br)C(=O)OC
InChIInChI=1S/C10H14Br2O6/c1-16-7(13)4-6(5-8(14)17-2)10(11,12)9(15)18-3/h6H,4-5H2,1-3H3
InChIKeyDHDTZSJETPKFGJ-UHFFFAOYSA-N
MW390.02 g/mol
LogP1.39
Rot. Bonds6

About dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate

dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate (PubChem CID 10691777) has the molecular formula C10H14Br2O6 and a molecular weight of 390.02 g/mol. Its IUPAC name is dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate
PubChem CID10691777
Molecular FormulaC10H14Br2O6
Molecular Weight390.02 g/mol
Exact Mass387.92
IUPAC Namedimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)C(Br)(Br)C(=O)OC
InChIInChI=1S/C10H14Br2O6/c1-16-7(13)4-6(5-8(14)17-2)10(11,12)9(15)18-3/h6H,4-5H2,1-3H3
InChIKeyDHDTZSJETPKFGJ-UHFFFAOYSA-N
XLogP1.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.02
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
methyl 3,4-bis(sulfanyl)butanoate
CID 91340238
trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate
CID 100929878
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
methyl 3-bromo-3-fluoropropanoate
CID 57075525
(3S)-3-amino-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 138040133
tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate
CID 71381340
methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate
CID 106676539

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate?
The IUPAC name of dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate (CID 10691777) is dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate.
What is the SMILES notation for dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate?
The canonical SMILES for dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate is COC(=O)CC(CC(=O)OC)C(Br)(Br)C(=O)OC.
What is the InChIKey of dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate?
The InChIKey is DHDTZSJETPKFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Br2O6/c1-16-7(13)4-6(5-8(14)17-2)10(11,12)9(15)18-3/h6H,4-5H2,1-3H3.
What are the key properties of dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate?
dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate has a molecular weight of 390.02 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dibromo-3-(2-methoxy-2-oxoethyl)pentanedioate is sourced from PubChem (CID 10691777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).