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

C17H28O3 — CID 123562949

IUPACethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(CCC(C)=CCCC(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
InChIKeyPLTRSWIDLHDSAQ-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.92
Rot. Bonds8

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

ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate (PubChem CID 123562949) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate
PubChem CID123562949
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(CCC(C)=CCCC(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
InChIKeyPLTRSWIDLHDSAQ-UHFFFAOYSA-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'}

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Related Compounds

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3,7-Dimethyloct-6-en-1-yl palmitate
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(3R,3aR,6E,10R,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 163003863
(3R,3aS,6E,10R,11aR)-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
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CID 91697654

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate (CID 123562949) is ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate is CCOC(=O)C1C(CCC(C)=CCCC(C)=O)C1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate?
The InChIKey is PLTRSWIDLHDSAQ-UHFFFAOYSA-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.
What are the key properties of ethyl 2,2-dimethyl-3-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate?
ethyl 2,2-dimethyl-3-(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-(3-methyl-7-oxooct-3-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 123562949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).