(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H16O4 — CID 67527424

IUPAC(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C=C/C1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H16O4/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3/h5-7,9H,4H2,1-3H3,(H,13,14)/b6-5+/t7?,9-/m0/s1
InChIKeyPZPGQLXLKXVMCT-CGEVXIOKSA-N
MW212.24 g/mol
LogP1.46
Rot. Bonds4

About (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 67527424) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID67527424
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C=C/C1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H16O4/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3/h5-7,9H,4H2,1-3H3,(H,13,14)/b6-5+/t7?,9-/m0/s1
InChIKeyPZPGQLXLKXVMCT-CGEVXIOKSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.46
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

Cyclopropanecarboxylic acid, 3-[2-(methoxycarbonyl)-1-propenyl)-2,2-dimethyl-
CID 5369966
trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23650738
(2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropyl)methyl (e)-2-methyl-2-butenoate
CID 132279410
(E)-3-((1S,3S)-3-Methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoic acid
CID 6443457
(1R,cis) 2,2-dimethyl-3(Z)-[2-fluoro-2-ethoxycarbonyl-ethenyl]-cyclopropane-1-carboxylic acid
CID 11128112
3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041479
(1R)-cis-2,2-dimethyl-3-((E)-3-ethoxy-2-fluoro-3-oxo-1-propenyl)-cyclopropanecarboxylic acid
CID 13041480
(1R,trans) 2,2-dimethyl-3(Z)-[2-fluoro-3-oxo-3-ethoxy-propenyl]-cyclopropane-1-carboxylic acid
CID 13041481
3-[(Z)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13372596
(1R,cis,E) 2,2-dimethyl-3-[2-fluoro-3-oxo-3-(1,1-dimethyl-ethoxy)-1-propenyl]-cyclopropane carboxylic acid
CID 13372597
2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 13390084
(1R,cis)2,2-dimethyl-3-[(Z)3-oxo-3-(2,2,2-trifluoroethoxy)-1-propenyl]-cyclopropane-carboxylic acid
CID 13390085

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 67527424) is (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)/C=C/C1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PZPGQLXLKXVMCT-CGEVXIOKSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-15-8(12)6-5-7-9(10(13)14)11(7,2)3/h5-7,9H,4H2,1-3H3,(H,13,14)/b6-5+/t7?,9-/m0/s1.
What are the key properties of (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67527424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).