propa-1,2-diene;prop-2-enoic acid

C6H8O2 — CID 87528700

IUPACpropa-1,2-diene;prop-2-enoic acid
SMILESC=C=C.C=CC(=O)O
InChIInChI=1S/C3H4O2.C3H4/c1-2-3(4)5;1-3-2/h2H,1H2,(H,4,5);1-2H2
InChIKeyAIAQRKDMSYYIAY-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.21
Rot. Bonds1

About propa-1,2-diene;prop-2-enoic acid

propa-1,2-diene;prop-2-enoic acid (PubChem CID 87528700) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is propa-1,2-diene;prop-2-enoic acid.

Molecular Properties

Compound Namepropa-1,2-diene;prop-2-enoic acid
PubChem CID87528700
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namepropa-1,2-diene;prop-2-enoic acid
SMILESC=C=C.C=CC(=O)O
InChIInChI=1S/C3H4O2.C3H4/c1-2-3(4)5;1-3-2/h2H,1H2,(H,4,5);1-2H2
InChIKeyAIAQRKDMSYYIAY-UHFFFAOYSA-N
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbon dioxide;prop-2-enoic acid
CID 91485631
prop-2-enoic acid;hydrochloride
CID 22354205
bis(prop-2-enoic acid);hydrochloride
CID 88811054
iron(2+);prop-2-enoic acid
CID 10290804
CID 87061462
CID 87061462
cerium;bis(prop-2-enoic acid)
CID 169316659
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 propa-1,2-diene;prop-2-enoic acid?
The IUPAC name of propa-1,2-diene;prop-2-enoic acid (CID 87528700) is propa-1,2-diene;prop-2-enoic acid.
What is the SMILES notation for propa-1,2-diene;prop-2-enoic acid?
The canonical SMILES for propa-1,2-diene;prop-2-enoic acid is C=C=C.C=CC(=O)O.
What is the InChIKey of propa-1,2-diene;prop-2-enoic acid?
The InChIKey is AIAQRKDMSYYIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.C3H4/c1-2-3(4)5;1-3-2/h2H,1H2,(H,4,5);1-2H2.
What are the key properties of propa-1,2-diene;prop-2-enoic acid?
propa-1,2-diene;prop-2-enoic acid has a molecular weight of 112.13 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propa-1,2-diene;prop-2-enoic acid is sourced from PubChem (CID 87528700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).