carboxy 2,3-diethylcyclopropene-1-carboxylate

C9H12O4 — CID 54505798

IUPACcarboxy 2,3-diethylcyclopropene-1-carboxylate
SMILESCCC1=C(C(=O)OC(=O)O)C1CC
InChIInChI=1S/C9H12O4/c1-3-5-6(4-2)7(5)8(10)13-9(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyYFPNDTUKKFXLFR-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.95
Rot. Bonds3

About carboxy 2,3-diethylcyclopropene-1-carboxylate

carboxy 2,3-diethylcyclopropene-1-carboxylate (PubChem CID 54505798) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is carboxy 2,3-diethylcyclopropene-1-carboxylate.

Molecular Properties

Compound Namecarboxy 2,3-diethylcyclopropene-1-carboxylate
PubChem CID54505798
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namecarboxy 2,3-diethylcyclopropene-1-carboxylate
SMILESCCC1=C(C(=O)OC(=O)O)C1CC
InChIInChI=1S/C9H12O4/c1-3-5-6(4-2)7(5)8(10)13-9(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyYFPNDTUKKFXLFR-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,3-dimethylcyclobutene-1-carboxylate
CID 53665281
Carboxy 2-ethylcyclopropene-1-carboxylate
CID 53899132
dimethyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88550058
Dimethyl 2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 123817326
methyl (4R)-2-hydroxy-4-methylcyclopentene-1-carboxylate
CID 142956918
3-Methyl-4-pentan-2-ylfuran-2,5-dione
CID 175297237
Methyl 2-methoxycarbonyloxy-5-methylcyclopentene-1-carboxylate
CID 24974331

Frequently Asked Questions

What is the IUPAC name of carboxy 2,3-diethylcyclopropene-1-carboxylate?
The IUPAC name of carboxy 2,3-diethylcyclopropene-1-carboxylate (CID 54505798) is carboxy 2,3-diethylcyclopropene-1-carboxylate.
What is the SMILES notation for carboxy 2,3-diethylcyclopropene-1-carboxylate?
The canonical SMILES for carboxy 2,3-diethylcyclopropene-1-carboxylate is CCC1=C(C(=O)OC(=O)O)C1CC.
What is the InChIKey of carboxy 2,3-diethylcyclopropene-1-carboxylate?
The InChIKey is YFPNDTUKKFXLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-5-6(4-2)7(5)8(10)13-9(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of carboxy 2,3-diethylcyclopropene-1-carboxylate?
carboxy 2,3-diethylcyclopropene-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 2,3-diethylcyclopropene-1-carboxylate is sourced from PubChem (CID 54505798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).