1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid

C9H12O4 — CID 151674119

IUPAC1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid
SMILESC=CCCOC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C9H12O4/c1-2-3-6-13-8(12)9(4-5-9)7(10)11/h2H,1,3-6H2,(H,10,11)
InChIKeyQZDYWMCWDFVYOL-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds5

About 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid

1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 151674119) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID151674119
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid
SMILESC=CCCOC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C9H12O4/c1-2-3-6-13-8(12)9(4-5-9)7(10)11/h2H,1,3-6H2,(H,10,11)
InChIKeyQZDYWMCWDFVYOL-UHFFFAOYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid (CID 151674119) is 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid is C=CCCOC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is QZDYWMCWDFVYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-3-6-13-8(12)9(4-5-9)7(10)11/h2H,1,3-6H2,(H,10,11).
What are the key properties of 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid?
1-but-3-enoxycarbonylcyclopropane-1-carboxylic 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 1-but-3-enoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 151674119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).