[(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate

C15H22O3 — CID 19982715

IUPAC[(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate
SMILESCCC(/C=C1\C(C)=CC(=O)CC1(C)C)OC(C)=O
InChIInChI=1S/C15H22O3/c1-6-13(18-11(3)16)8-14-10(2)7-12(17)9-15(14,4)5/h7-8,13H,6,9H2,1-5H3/b14-8+
InChIKeyKUTONPLBGHRGRP-RIYZIHGNSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds3

About [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate

[(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate (PubChem CID 19982715) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate.

Molecular Properties

Compound Name[(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate
PubChem CID19982715
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate
SMILESCCC(/C=C1\C(C)=CC(=O)CC1(C)C)OC(C)=O
InChIInChI=1S/C15H22O3/c1-6-13(18-11(3)16)8-14-10(2)7-12(17)9-15(14,4)5/h7-8,13H,6,9H2,1-5H3/b14-8+
InChIKeyKUTONPLBGHRGRP-RIYZIHGNSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate 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 [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate?
The IUPAC name of [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate (CID 19982715) is [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate.
What is the SMILES notation for [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate?
The canonical SMILES for [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate is CCC(/C=C1\C(C)=CC(=O)CC1(C)C)OC(C)=O.
What is the InChIKey of [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate?
The InChIKey is KUTONPLBGHRGRP-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-13(18-11(3)16)8-14-10(2)7-12(17)9-15(14,4)5/h7-8,13H,6,9H2,1-5H3/b14-8+.
What are the key properties of [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate?
[(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate is sourced from PubChem (CID 19982715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).