carbon dioxide;prop-2-enoic acid

C4H4O4 — CID 91485631

IUPACcarbon dioxide;prop-2-enoic acid
SMILESC=CC(=O)O.O=C=O
InChIInChI=1S/C3H4O2.CO2/c1-2-3(4)5;2-1-3/h2H,1H2,(H,4,5);
InChIKeyZXNWQVCASLRUSJ-UHFFFAOYSA-N
MW116.07 g/mol
LogP-0.33
Rot. Bonds1

About carbon dioxide;prop-2-enoic acid

carbon dioxide;prop-2-enoic acid (PubChem CID 91485631) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is carbon dioxide;prop-2-enoic acid.

Molecular Properties

Compound Namecarbon dioxide;prop-2-enoic acid
PubChem CID91485631
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Namecarbon dioxide;prop-2-enoic acid
SMILESC=CC(=O)O.O=C=O
InChIInChI=1S/C3H4O2.CO2/c1-2-3(4)5;2-1-3/h2H,1H2,(H,4,5);
InChIKeyZXNWQVCASLRUSJ-UHFFFAOYSA-N
XLogP-0.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propa-1,2-diene;prop-2-enoic acid
CID 87528700
prop-2-enoic acid;hydrochloride
CID 22354205
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
lutetium;tris(prop-2-enoic acid)
CID 168865611
Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;pentahydrobromide
CID 172798031
methanol;prop-2-enoic acid
CID 159043362

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;prop-2-enoic acid?
The IUPAC name of carbon dioxide;prop-2-enoic acid (CID 91485631) is carbon dioxide;prop-2-enoic acid.
What is the SMILES notation for carbon dioxide;prop-2-enoic acid?
The canonical SMILES for carbon dioxide;prop-2-enoic acid is C=CC(=O)O.O=C=O.
What is the InChIKey of carbon dioxide;prop-2-enoic acid?
The InChIKey is ZXNWQVCASLRUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.CO2/c1-2-3(4)5;2-1-3/h2H,1H2,(H,4,5);.
What are the key properties of carbon dioxide;prop-2-enoic acid?
carbon dioxide;prop-2-enoic acid has a molecular weight of 116.07 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;prop-2-enoic acid is sourced from PubChem (CID 91485631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).