(E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

C14H20O — CID 23338033

IUPAC(E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=C(C)C=CCC1(C)CC
InChIInChI=1S/C14H20O/c1-5-8-12(15)13-11(3)9-7-10-14(13,4)6-2/h5,7-9H,6,10H2,1-4H3/b8-5+
InChIKeyQDVSMKVAKDSBEM-VMPITWQZSA-N
MW204.31 g/mol
LogP3.82
Rot. Bonds3

About (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

(E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one (PubChem CID 23338033) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
PubChem CID23338033
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1=C(C)C=CCC1(C)CC
InChIInChI=1S/C14H20O/c1-5-8-12(15)13-11(3)9-7-10-14(13,4)6-2/h5,7-9H,6,10H2,1-4H3/b8-5+
InChIKeyQDVSMKVAKDSBEM-VMPITWQZSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)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-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one (CID 23338033) is (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one is C/C=C/C(=O)C1=C(C)C=CCC1(C)CC.
What is the InChIKey of (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
The InChIKey is QDVSMKVAKDSBEM-VMPITWQZSA-N. The full InChI is InChI=1S/C14H20O/c1-5-8-12(15)13-11(3)9-7-10-14(13,4)6-2/h5,7-9H,6,10H2,1-4H3/b8-5+.
What are the key properties of (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one?
(E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-ethyl-2,6-dimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one is sourced from PubChem (CID 23338033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).