[(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate

C18H28O3 — CID 176550249

IUPAC[(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate
SMILESC/C(=C\CCC(C)OC(=O)C1C=CC(=O)CC1)C(C)(C)C
InChIInChI=1S/C18H28O3/c1-13(18(3,4)5)7-6-8-14(2)21-17(20)15-9-11-16(19)12-10-15/h7,9,11,14-15H,6,8,10,12H2,1-5H3/b13-7+
InChIKeyYVZGDGPSOLUAJP-NTUHNPAUSA-N
MW292.42 g/mol
LogP4.23
Rot. Bonds5

About [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate

[(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 176550249) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name[(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate
PubChem CID176550249
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate
SMILESC/C(=C\CCC(C)OC(=O)C1C=CC(=O)CC1)C(C)(C)C
InChIInChI=1S/C18H28O3/c1-13(18(3,4)5)7-6-8-14(2)21-17(20)15-9-11-16(19)12-10-15/h7,9,11,14-15H,6,8,10,12H2,1-5H3/b13-7+
InChIKeyYVZGDGPSOLUAJP-NTUHNPAUSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-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

Frequently Asked Questions

What is the IUPAC name of [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate (CID 176550249) is [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate is C/C(=C\CCC(C)OC(=O)C1C=CC(=O)CC1)C(C)(C)C.
What is the InChIKey of [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is YVZGDGPSOLUAJP-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H28O3/c1-13(18(3,4)5)7-6-8-14(2)21-17(20)15-9-11-16(19)12-10-15/h7,9,11,14-15H,6,8,10,12H2,1-5H3/b13-7+.
What are the key properties of [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate?
[(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7,7-trimethyloct-5-en-2-yl] 4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 176550249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).