2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid

C8H10Cl2O6 — CID 54184676

IUPAC2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)C(O)CCl)C(O)CCl
InChIInChI=1S/C8H10Cl2O6/c9-1-3(11)5(7(13)14)6(8(15)16)4(12)2-10/h3-4,11-12H,1-2H2,(H,13,14)(H,15,16)
InChIKeyPEGPTYUVUGNNSW-UHFFFAOYSA-N
MW273.07 g/mol
LogP-0.35
Rot. Bonds6

About 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid

2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid (PubChem CID 54184676) has the molecular formula C8H10Cl2O6 and a molecular weight of 273.07 g/mol. Its IUPAC name is 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid
PubChem CID54184676
Molecular FormulaC8H10Cl2O6
Molecular Weight273.07 g/mol
Exact Mass271.99
IUPAC Name2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)C(O)CCl)C(O)CCl
InChIInChI=1S/C8H10Cl2O6/c9-1-3(11)5(7(13)14)6(8(15)16)4(12)2-10/h3-4,11-12H,1-2H2,(H,13,14)(H,15,16)
InChIKeyPEGPTYUVUGNNSW-UHFFFAOYSA-N
XLogP-0.35
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-chloro-2-hydroxypropanoic acid;hydride
CID 175406960
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 71431738
(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
CID 23312433
carbonic acid;dichloromethane
CID 87514103
3,4-bis(chloromethyl)hexanedioic acid
CID 538332
(2-methoxy-2-oxoethyl) 3-chloro-2-hydroxypropanoate
CID 88771507
acetic acid;1-chloro-3-iodopropan-2-ol
CID 71332339
(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946
(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid
CID 3034284
3-amino-2-hydroxypropanoic acid;oxalic acid
CID 162306436
4-chloro-3-methylsulfanylbutanoic acid
CID 55301643
6-chloro-5-hydroxyhexanoic acid
CID 139906420

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid (CID 54184676) is 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid is O=C(O)C(=C(C(=O)O)C(O)CCl)C(O)CCl.
What is the InChIKey of 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid?
The InChIKey is PEGPTYUVUGNNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O6/c9-1-3(11)5(7(13)14)6(8(15)16)4(12)2-10/h3-4,11-12H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid?
2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid has a molecular weight of 273.07 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-chloro-1-hydroxyethyl)but-2-enedioic acid is sourced from PubChem (CID 54184676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).