[(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate

C15H22O3 — CID 6365974

IUPAC[(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h6-8,11,14H,9H2,1-5H3/b7-6+
InChIKeyHTJRTNBBUDUZOP-VOTSOKGWSA-N
MW250.34 g/mol
LogP3.06
Rot. Bonds3

About [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate

[(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate (PubChem CID 6365974) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate
PubChem CID6365974
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h6-8,11,14H,9H2,1-5H3/b7-6+
InChIKeyHTJRTNBBUDUZOP-VOTSOKGWSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate?
The IUPAC name of [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate (CID 6365974) is [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate?
The canonical SMILES for [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate is CC(=O)OC(C)/C=C/C1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate?
The InChIKey is HTJRTNBBUDUZOP-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h6-8,11,14H,9H2,1-5H3/b7-6+.
What are the key properties of [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate?
[(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl] acetate is sourced from PubChem (CID 6365974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).