3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H24O4 — CID 70523319

IUPAC3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)C(C)COC(=O)/C=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C15H24O4/c1-9(2)10(3)8-19-12(16)7-6-11-13(14(17)18)15(11,4)5/h6-7,9-11,13H,8H2,1-5H3,(H,17,18)/b7-6-
InChIKeyFBMWDFWHJPFVNN-SREVYHEPSA-N
MW268.35 g/mol
LogP2.73
Rot. Bonds6

About 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70523319) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID70523319
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)C(C)COC(=O)/C=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C15H24O4/c1-9(2)10(3)8-19-12(16)7-6-11-13(14(17)18)15(11,4)5/h6-7,9-11,13H,8H2,1-5H3,(H,17,18)/b7-6-
InChIKeyFBMWDFWHJPFVNN-SREVYHEPSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70523319) is 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)C(C)COC(=O)/C=C\C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FBMWDFWHJPFVNN-SREVYHEPSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(2)10(3)8-19-12(16)7-6-11-13(14(17)18)15(11,4)5/h6-7,9-11,13H,8H2,1-5H3,(H,17,18)/b7-6-.
What are the key properties of 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70523319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).