1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one

C13H18O2 — CID 163462426

IUPAC1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)C=CC(OC)=C(C)C1C
InChIInChI=1S/C13H18O2/c1-6-12(14)13(4)8-7-11(15-5)9(2)10(13)3/h6-8,10H,1H2,2-5H3
InChIKeyBPSSOOMZBJQKGT-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.87
Rot. Bonds3

About 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one

1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one (PubChem CID 163462426) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
PubChem CID163462426
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)C=CC(OC)=C(C)C1C
InChIInChI=1S/C13H18O2/c1-6-12(14)13(4)8-7-11(15-5)9(2)10(13)3/h6-8,10H,1H2,2-5H3
InChIKeyBPSSOOMZBJQKGT-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-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 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one (CID 163462426) is 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one is C=CC(=O)C1(C)C=CC(OC)=C(C)C1C.
What is the InChIKey of 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The InChIKey is BPSSOOMZBJQKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-6-12(14)13(4)8-7-11(15-5)9(2)10(13)3/h6-8,10H,1H2,2-5H3.
What are the key properties of 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,5,6-trimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 163462426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).