(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid

C9H12O4 — CID 70362979

IUPAC(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
SMILESCCO/C=C(/C(=O)O)C(=O)C1CC1
InChIInChI=1S/C9H12O4/c1-2-13-5-7(9(11)12)8(10)6-3-4-6/h5-6H,2-4H2,1H3,(H,11,12)/b7-5+
InChIKeyCOXTYTTXRUGMHM-FNORWQNLSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds5

About (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid

(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid (PubChem CID 70362979) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
PubChem CID70362979
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
SMILESCCO/C=C(/C(=O)O)C(=O)C1CC1
InChIInChI=1S/C9H12O4/c1-2-13-5-7(9(11)12)8(10)6-3-4-6/h5-6H,2-4H2,1H3,(H,11,12)/b7-5+
InChIKeyCOXTYTTXRUGMHM-FNORWQNLSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid?
The IUPAC name of (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid (CID 70362979) is (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid is CCO/C=C(/C(=O)O)C(=O)C1CC1.
What is the InChIKey of (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid?
The InChIKey is COXTYTTXRUGMHM-FNORWQNLSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-5-7(9(11)12)8(10)6-3-4-6/h5-6H,2-4H2,1H3,(H,11,12)/b7-5+.
What are the key properties of (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid?
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 70362979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).