bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate

C12H20O8 — CID 175166469

IUPACbis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC[C@H](O)CO)OCC[C@H](O)CO
InChIInChI=1S/C12H20O8/c13-7-9(15)3-5-19-11(17)1-2-12(18)20-6-4-10(16)8-14/h1-2,9-10,13-16H,3-8H2/b2-1+/t9-,10-/m0/s1
InChIKeyDKJYUDJRGAAEPG-SPMHKISASA-N
MW292.28 g/mol
LogP-1.88
Rot. Bonds10

About bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate

bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate (PubChem CID 175166469) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
PubChem CID175166469
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Namebis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCC[C@H](O)CO)OCC[C@H](O)CO
InChIInChI=1S/C12H20O8/c13-7-9(15)3-5-19-11(17)1-2-12(18)20-6-4-10(16)8-14/h1-2,9-10,13-16H,3-8H2/b2-1+/t9-,10-/m0/s1
InChIKeyDKJYUDJRGAAEPG-SPMHKISASA-N
XLogP-1.88
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928
[(3R)-3,4-dihydroxybutyl] hydrogen carbonate
CID 89400278
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335
bis(4,4-dihydroxybutyl) (E)-but-2-enedioate
CID 88609107
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
3,4-dihydroxybutyl 2,2-bis(hydroxymethyl)butanoate
CID 123772719
3-(3,4-dihydroxybutoxy)but-3-en-2-one
CID 141499432
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
CID 91705591
bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride
CID 175016414
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
3-methylbutyl (Z)-but-2-enoate
CID 93481892
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768

Frequently Asked Questions

What is the IUPAC name of bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate?
The IUPAC name of bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate (CID 175166469) is bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCC[C@H](O)CO)OCC[C@H](O)CO.
What is the InChIKey of bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate?
The InChIKey is DKJYUDJRGAAEPG-SPMHKISASA-N. The full InChI is InChI=1S/C12H20O8/c13-7-9(15)3-5-19-11(17)1-2-12(18)20-6-4-10(16)8-14/h1-2,9-10,13-16H,3-8H2/b2-1+/t9-,10-/m0/s1.
What are the key properties of bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate?
bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate has a molecular weight of 292.28 g/mol, XLogP of -1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3S)-3,4-dihydroxybutyl] (E)-but-2-enedioate is sourced from PubChem (CID 175166469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).