(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one

C14H22O — CID 22361769

IUPAC(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one
SMILESC=C1CCC(C)C(C(=O)/C=C/C)C1(C)C
InChIInChI=1S/C14H22O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/b7-6+
InChIKeyUOMQGXVBJWCPCI-VOTSOKGWSA-N
MW206.33 g/mol
LogP3.76
Rot. Bonds2

About (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one

(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one (PubChem CID 22361769) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one
PubChem CID22361769
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one
SMILESC=C1CCC(C)C(C(=O)/C=C/C)C1(C)C
InChIInChI=1S/C14H22O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/b7-6+
InChIKeyUOMQGXVBJWCPCI-VOTSOKGWSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.76
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'}

Analyze (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one 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)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one (CID 22361769) is (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one is C=C1CCC(C)C(C(=O)/C=C/C)C1(C)C.
What is the InChIKey of (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one?
The InChIKey is UOMQGXVBJWCPCI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H22O/c1-6-7-12(15)13-10(2)8-9-11(3)14(13,4)5/h6-7,10,13H,3,8-9H2,1-2,4-5H3/b7-6+.
What are the key properties of (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one?
(E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2,6-trimethyl-3-methylidenecyclohexyl)but-2-en-1-one is sourced from PubChem (CID 22361769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).