ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate

C17H28O3 — CID 90361388

IUPACethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(CC/C(C)=C/CCC(C)=O)C1(C)C
InChIInChI=1S/C17H28O3/c1-6-20-16(19)15-14(17(15,4)5)11-10-12(2)8-7-9-13(3)18/h8,14-15H,6-7,9-11H2,1-5H3/b12-8+
InChIKeyPLTRSWIDLHDSAQ-XYOKQWHBSA-N
MW280.41 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate

ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate (PubChem CID 90361388) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate
PubChem CID90361388
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(CC/C(C)=C/CCC(C)=O)C1(C)C
InChIInChI=1S/C17H28O3/c1-6-20-16(19)15-14(17(15,4)5)11-10-12(2)8-7-9-13(3)18/h8,14-15H,6-7,9-11H2,1-5H3/b12-8+
InChIKeyPLTRSWIDLHDSAQ-XYOKQWHBSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate 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

CID 21263168
CID 21263168
CID 57353225
CID 57353225
CID 71720025
CID 71720025
CID 71665735
CID 71665735
CID 85793156
CID 85793156
CID 12304831
CID 12304831
CID 527286
CID 527286
CID 54526177
CID 54526177
CID 45258435
CID 45258435
CID 163003863
CID 163003863
CID 163003865
CID 163003865
CID 91697654
CID 91697654

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate (CID 90361388) is ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate is CCOC(=O)C1C(CC/C(C)=C/CCC(C)=O)C1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate?
The InChIKey is PLTRSWIDLHDSAQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-20-16(19)15-14(17(15,4)5)11-10-12(2)8-7-9-13(3)18/h8,14-15H,6-7,9-11H2,1-5H3/b12-8+.
What are the key properties of ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate?
ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[(E)-3-methyl-7-oxooct-3-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90361388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).