1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H19ClO4 — CID 57307842

IUPAC1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(Cl)=CC1(C(=O)O)CC1(C)C
InChIInChI=1S/C13H19ClO4/c1-11(2,3)18-9(15)8(14)6-13(10(16)17)7-12(13,4)5/h6H,7H2,1-5H3,(H,16,17)
InChIKeyYYIOBJSYVMTVOE-UHFFFAOYSA-N
MW274.74 g/mol
LogP2.95
Rot. Bonds3

About 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57307842) has the molecular formula C13H19ClO4 and a molecular weight of 274.74 g/mol. Its IUPAC name is 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57307842
Molecular FormulaC13H19ClO4
Molecular Weight274.74 g/mol
Exact Mass274.10
IUPAC Name1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C(Cl)=CC1(C(=O)O)CC1(C)C
InChIInChI=1S/C13H19ClO4/c1-11(2,3)18-9(15)8(14)6-13(10(16)17)7-12(13,4)5/h6H,7H2,1-5H3,(H,16,17)
InChIKeyYYIOBJSYVMTVOE-UHFFFAOYSA-N
XLogP2.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 52.95
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

tert-butyl 1-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 69420627
3-[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 21274108
1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 87842086
2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid
CID 174563489
2,3-dimethylbutan-2-yl 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 71274532
ditert-butyl oxalate;hydrazine
CID 88669499
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79857394
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
2,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
CID 154354783
(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 178070063

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57307842) is 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)C(Cl)=CC1(C(=O)O)CC1(C)C.
What is the InChIKey of 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YYIOBJSYVMTVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4/c1-11(2,3)18-9(15)8(14)6-13(10(16)17)7-12(13,4)5/h6H,7H2,1-5H3,(H,16,17).
What are the key properties of 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 274.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57307842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).