2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid

C13H18O4 — CID 174563489

IUPAC2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid
SMILESC=CC1CC1(C(=C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H18O4/c1-6-9-7-13(9,11(15)16)8(2)10(14)17-12(3,4)5/h6,9H,1-2,7H2,3-5H3,(H,15,16)
InChIKeyMGTMVVVAWYOFHI-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.16
Rot. Bonds4

About 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid

2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 174563489) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid
PubChem CID174563489
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid
SMILESC=CC1CC1(C(=C)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H18O4/c1-6-9-7-13(9,11(15)16)8(2)10(14)17-12(3,4)5/h6,9H,1-2,7H2,3-5H3,(H,15,16)
InChIKeyMGTMVVVAWYOFHI-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
CID 56601612
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;cis-methyl (1R,2R)-2-ethenyl-1-(2-methoxy-2-oxoacetyl)cyclopropane-1-carboxylate
CID 91605875
tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
CID 89201848
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid
CID 70318268
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid
CID 20558390
ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 159587669

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid (CID 174563489) is 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid is C=CC1CC1(C(=C)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is MGTMVVVAWYOFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-9-7-13(9,11(15)16)8(2)10(14)17-12(3,4)5/h6,9H,1-2,7H2,3-5H3,(H,15,16).
What are the key properties of 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid?
2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 174563489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).