dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal

C10H16Br2O8 — CID 174484722

IUPACdimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal
SMILESCOC(=O)C(Br)C(Br)C(=O)OC.O=CC(O)C(O)CO
InChIInChI=1S/C6H8Br2O4.C4H8O4/c1-11-5(9)3(7)4(8)6(10)12-2;5-1-3(7)4(8)2-6/h3-4H,1-2H3;1,3-4,6-8H,2H2
InChIKeySSKBREUDIDEPMV-UHFFFAOYSA-N
MW424.04 g/mol
LogP-1.24
Rot. Bonds6

About dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal

dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal (PubChem CID 174484722) has the molecular formula C10H16Br2O8 and a molecular weight of 424.04 g/mol. Its IUPAC name is dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal.

Molecular Properties

Compound Namedimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal
PubChem CID174484722
Molecular FormulaC10H16Br2O8
Molecular Weight424.04 g/mol
Exact Mass421.92
IUPAC Namedimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal
SMILESCOC(=O)C(Br)C(Br)C(=O)OC.O=CC(O)C(O)CO
InChIInChI=1S/C6H8Br2O4.C4H8O4/c1-11-5(9)3(7)4(8)6(10)12-2;5-1-3(7)4(8)2-6/h3-4H,1-2H3;1,3-4,6-8H,2H2
InChIKeySSKBREUDIDEPMV-UHFFFAOYSA-N
XLogP-1.24
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.04
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
(2S,3R)-2,3,4-trihydroxybutanal;pentahydrate
CID 140967794
methyl (2R,3R)-2,4-dibromo-3-hydroxybutanoate
CID 14168305
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
CID 45116933
octakis(2,3,4,5,6-pentahydroxyhexanal);tetrakis(2,3,4,5-tetrahydroxypentanal);bis(2,3,4-trihydroxybutanal)
CID 159796069
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal?
The IUPAC name of dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal (CID 174484722) is dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal.
What is the SMILES notation for dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal?
The canonical SMILES for dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal is COC(=O)C(Br)C(Br)C(=O)OC.O=CC(O)C(O)CO.
What is the InChIKey of dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal?
The InChIKey is SSKBREUDIDEPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O4.C4H8O4/c1-11-5(9)3(7)4(8)6(10)12-2;5-1-3(7)4(8)2-6/h3-4H,1-2H3;1,3-4,6-8H,2H2.
What are the key properties of dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal?
dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal has a molecular weight of 424.04 g/mol, XLogP of -1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dibromobutanedioate;2,3,4-trihydroxybutanal is sourced from PubChem (CID 174484722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).