2,3-dichloroprop-2-enoic acid;ethane-1,2-diol

C5H8Cl2O4 — CID 173459791

IUPAC2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
SMILESO=C(O)C(Cl)=CCl.OCCO
InChIInChI=1S/C3H2Cl2O2.C2H6O2/c4-1-2(5)3(6)7;3-1-2-4/h1H,(H,6,7);3-4H,1-2H2
InChIKeyXTCQZLWPOMUYMT-UHFFFAOYSA-N
MW203.02 g/mol
LogP0.36
Rot. Bonds2

About 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol

2,3-dichloroprop-2-enoic acid;ethane-1,2-diol (PubChem CID 173459791) has the molecular formula C5H8Cl2O4 and a molecular weight of 203.02 g/mol. Its IUPAC name is 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol.

Molecular Properties

Compound Name2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
PubChem CID173459791
Molecular FormulaC5H8Cl2O4
Molecular Weight203.02 g/mol
Exact Mass201.98
IUPAC Name2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
SMILESO=C(O)C(Cl)=CCl.OCCO
InChIInChI=1S/C3H2Cl2O2.C2H6O2/c4-1-2(5)3(6)7;3-1-2-4/h1H,(H,6,7);3-4H,1-2H2
InChIKeyXTCQZLWPOMUYMT-UHFFFAOYSA-N
XLogP0.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.02
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloroprop-2-enoic acid;hydrochloride
CID 173046582
ethane-1,2-diol;oxalic acid
CID 87112589
(E)-2-chloro-3-hydroxyprop-2-enoic acid
CID 55302917
(E)-1,1,3,4-tetrachlorobut-3-en-2-one
CID 87197692
butane-1,4-diol;bis(carbonochloridic acid)
CID 53446623
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
bis(2-chloroacetic acid);ethane-1,2-diol
CID 71439919
(Z)-2,4,4-trichlorobut-2-enoic acid
CID 18362144
(Z)-1,2-dichloro-4-methylpent-1-en-3-one
CID 59403646
carbonothioic O,S-acid;bis(ethane-1,2-diol)
CID 174753400
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol?
The IUPAC name of 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol (CID 173459791) is 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol.
What is the SMILES notation for 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol?
The canonical SMILES for 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol is O=C(O)C(Cl)=CCl.OCCO.
What is the InChIKey of 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol?
The InChIKey is XTCQZLWPOMUYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl2O2.C2H6O2/c4-1-2(5)3(6)7;3-1-2-4/h1H,(H,6,7);3-4H,1-2H2.
What are the key properties of 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol?
2,3-dichloroprop-2-enoic acid;ethane-1,2-diol has a molecular weight of 203.02 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloroprop-2-enoic acid;ethane-1,2-diol is sourced from PubChem (CID 173459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).