(E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one

C13H20O — CID 21263746

IUPAC(E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1C=CC(C)(C)CC1C
InChIInChI=1S/C13H20O/c1-5-6-12(14)11-7-8-13(3,4)9-10(11)2/h5-8,10-11H,9H2,1-4H3/b6-5+
InChIKeyAGEOQEWEDYPZKO-AATRIKPKSA-N
MW192.30 g/mol
LogP3.37
Rot. Bonds2

About (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one

(E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one (PubChem CID 21263746) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
PubChem CID21263746
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1C=CC(C)(C)CC1C
InChIInChI=1S/C13H20O/c1-5-6-12(14)11-7-8-13(3,4)9-10(11)2/h5-8,10-11H,9H2,1-4H3/b6-5+
InChIKeyAGEOQEWEDYPZKO-AATRIKPKSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 57239950
(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one
CID 138638438
1-(2,4,6,6-tetramethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 70588063
1-[(1S,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 69302793
(E)-1-[(6R)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
CID 59112891
(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one
CID 59304075
1-(9-methylspiro[4.5]dec-6-en-10-yl)but-2-en-1-one
CID 68725545
(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
CID 70589398
6-(dimethylamino)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174375463
(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one
CID 22361769
1-[(1S,6R)-2,2,6-trimethyl-3-methylidenecyclohexyl]but-2-en-1-one
CID 67626798
(E)-1-[(1R,2S,6S)-2-ethyl-6-methylcyclohex-3-en-1-yl]but-2-en-1-one
CID 67528598

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one (CID 21263746) is (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one is C/C=C/C(=O)C1C=CC(C)(C)CC1C.
What is the InChIKey of (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one?
The InChIKey is AGEOQEWEDYPZKO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-12(14)11-7-8-13(3,4)9-10(11)2/h5-8,10-11H,9H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one?
(E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,4,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one is sourced from PubChem (CID 21263746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).