2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid

C9H12O4 — CID 70577811

IUPAC2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C=CC1CC1C(=O)O
InChIInChI=1S/C9H12O4/c1-2-13-8(10)4-3-6-5-7(6)9(11)12/h3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKeyYMCURMOBXSMQOQ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds4

About 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid

2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 70577811) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID70577811
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C=CC1CC1C(=O)O
InChIInChI=1S/C9H12O4/c1-2-13-8(10)4-3-6-5-7(6)9(11)12/h3-4,6-7H,2,5H2,1H3,(H,11,12)
InChIKeyYMCURMOBXSMQOQ-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 123260904
2-(3-butoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54406379
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
ethyl (E)-3-[(1R,2R,4S,5S)-2-ethenyl-7-oxo-6-azabicyclo[3.2.0]heptan-4-yl]prop-2-enoate
CID 138979865
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
CID 6156658
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
CID 12020426
cis-(1S,2R)-2-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid
CID 90666534

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid (CID 70577811) is 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid is CCOC(=O)C=CC1CC1C(=O)O.
What is the InChIKey of 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is YMCURMOBXSMQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-8(10)4-3-6-5-7(6)9(11)12/h3-4,6-7H,2,5H2,1H3,(H,11,12).
What are the key properties of 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70577811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).