(E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid

C9H10O4 — CID 170988641

IUPAC(E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid
SMILESCOC1CC(/C=C/C(=O)O)=CC1=O
InChIInChI=1S/C9H10O4/c1-13-8-5-6(4-7(8)10)2-3-9(11)12/h2-4,8H,5H2,1H3,(H,11,12)/b3-2+
InChIKeyIZRGFZIOLYVFSS-NSCUHMNNSA-N
MW182.18 g/mol
LogP0.54
Rot. Bonds3

About (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid

(E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid (PubChem CID 170988641) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid
PubChem CID170988641
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name(E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid
SMILESCOC1CC(/C=C/C(=O)O)=CC1=O
InChIInChI=1S/C9H10O4/c1-13-8-5-6(4-7(8)10)2-3-9(11)12/h2-4,8H,5H2,1H3,(H,11,12)/b3-2+
InChIKeyIZRGFZIOLYVFSS-NSCUHMNNSA-N
XLogP0.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid (CID 170988641) is (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid is COC1CC(/C=C/C(=O)O)=CC1=O.
What is the InChIKey of (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid?
The InChIKey is IZRGFZIOLYVFSS-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10O4/c1-13-8-5-6(4-7(8)10)2-3-9(11)12/h2-4,8H,5H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid?
(E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-oxocyclopenten-1-yl)prop-2-enoic acid is sourced from PubChem (CID 170988641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).