(E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid

C8H8O3 — CID 139588008

IUPAC(E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CC(=O)CC1
InChIInChI=1S/C8H8O3/c9-7-3-1-6(5-7)2-4-8(10)11/h2,4-5H,1,3H2,(H,10,11)/b4-2+
InChIKeyFIXFJSCIIIVDHU-DUXPYHPUSA-N
MW152.15 g/mol
LogP0.92
Rot. Bonds2

About (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid

(E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid (PubChem CID 139588008) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid
PubChem CID139588008
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CC(=O)CC1
InChIInChI=1S/C8H8O3/c9-7-3-1-6(5-7)2-4-8(10)11/h2,4-5H,1,3H2,(H,10,11)/b4-2+
InChIKeyFIXFJSCIIIVDHU-DUXPYHPUSA-N
XLogP0.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid (CID 139588008) is (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid is O=C(O)/C=C/C1=CC(=O)CC1.
What is the InChIKey of (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid?
The InChIKey is FIXFJSCIIIVDHU-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-3-1-6(5-7)2-4-8(10)11/h2,4-5H,1,3H2,(H,10,11)/b4-2+.
What are the key properties of (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid?
(E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid has a molecular weight of 152.15 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoic acid is sourced from PubChem (CID 139588008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).