but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene

C13H17ClO6 — CID 174970889

IUPACbut-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene
SMILESC=C=C.C=CCC(=O)O.C=CCl.O=C1CC(O)C(=O)O1
InChIInChI=1S/C4H4O4.C4H6O2.C3H4.C2H3Cl/c5-2-1-3(6)8-4(2)7;1-2-3-4(5)6;1-3-2;1-2-3/h2,5H,1H2;2H,1,3H2,(H,5,6);1-2H2;2H,1H2
InChIKeyTWLBEJDEWYTFDO-UHFFFAOYSA-N
MW304.73 g/mol
LogP1.79
Rot. Bonds2

About but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene

but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene (PubChem CID 174970889) has the molecular formula C13H17ClO6 and a molecular weight of 304.73 g/mol. Its IUPAC name is but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene.

Molecular Properties

Compound Namebut-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene
PubChem CID174970889
Molecular FormulaC13H17ClO6
Molecular Weight304.73 g/mol
Exact Mass304.07
IUPAC Namebut-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene
SMILESC=C=C.C=CCC(=O)O.C=CCl.O=C1CC(O)C(=O)O1
InChIInChI=1S/C4H4O4.C4H6O2.C3H4.C2H3Cl/c5-2-1-3(6)8-4(2)7;1-2-3-4(5)6;1-3-2;1-2-3/h2,5H,1H2;2H,1,3H2,(H,5,6);1-2H2;2H,1H2
InChIKeyTWLBEJDEWYTFDO-UHFFFAOYSA-N
XLogP1.79
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene?
The IUPAC name of but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene (CID 174970889) is but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene.
What is the SMILES notation for but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene?
The canonical SMILES for but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene is C=C=C.C=CCC(=O)O.C=CCl.O=C1CC(O)C(=O)O1.
What is the InChIKey of but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene?
The InChIKey is TWLBEJDEWYTFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C4H6O2.C3H4.C2H3Cl/c5-2-1-3(6)8-4(2)7;1-2-3-4(5)6;1-3-2;1-2-3/h2,5H,1H2;2H,1,3H2,(H,5,6);1-2H2;2H,1H2.
What are the key properties of but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene?
but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene has a molecular weight of 304.73 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;chloroethene;3-hydroxyoxolane-2,5-dione;propa-1,2-diene is sourced from PubChem (CID 174970889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).