3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid

C9H12O4 — CID 23208884

IUPAC3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid
SMILESCOC(=O)/C=C/C1CC(C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-13-8(10)3-2-6-4-7(5-6)9(11)12/h2-3,6-7H,4-5H2,1H3,(H,11,12)/b3-2+
InChIKeyQDBGJGBBELYVJU-NSCUHMNNSA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds3

About 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid

3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid (PubChem CID 23208884) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid
PubChem CID23208884
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid
SMILESCOC(=O)/C=C/C1CC(C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-13-8(10)3-2-6-4-7(5-6)9(11)12/h2-3,6-7H,4-5H2,1H3,(H,11,12)/b3-2+
InChIKeyQDBGJGBBELYVJU-NSCUHMNNSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
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 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid (CID 23208884) is 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid is COC(=O)/C=C/C1CC(C(=O)O)C1.
What is the InChIKey of 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid?
The InChIKey is QDBGJGBBELYVJU-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-8(10)3-2-6-4-7(5-6)9(11)12/h2-3,6-7H,4-5H2,1H3,(H,11,12)/b3-2+.
What are the key properties of 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid?
3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 23208884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).