2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one

C19H24OS — CID 2818669

IUPAC2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
SMILESCC(=CC1C(C)=CCCC1(C)C)C(=O)C=Cc1cccs1
InChIInChI=1S/C19H24OS/c1-14-7-5-11-19(3,4)17(14)13-15(2)18(20)10-9-16-8-6-12-21-16/h6-10,12-13,17H,5,11H2,1-4H3
InChIKeyJBPFDMURTIPODJ-UHFFFAOYSA-N
MW300.47 g/mol
LogP5.66
Rot. Bonds4

About 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one

2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one (PubChem CID 2818669) has the molecular formula C19H24OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
PubChem CID2818669
Molecular FormulaC19H24OS
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Name2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
SMILESCC(=CC1C(C)=CCCC1(C)C)C(=O)C=Cc1cccs1
InChIInChI=1S/C19H24OS/c1-14-7-5-11-19(3,4)17(14)13-15(2)18(20)10-9-16-8-6-12-21-16/h6-10,12-13,17H,5,11H2,1-4H3
InChIKeyJBPFDMURTIPODJ-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-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 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The IUPAC name of 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one (CID 2818669) is 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one is CC(=CC1C(C)=CCCC1(C)C)C(=O)C=Cc1cccs1.
What is the InChIKey of 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The InChIKey is JBPFDMURTIPODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS/c1-14-7-5-11-19(3,4)17(14)13-15(2)18(20)10-9-16-8-6-12-21-16/h6-10,12-13,17H,5,11H2,1-4H3.
What are the key properties of 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one has a molecular weight of 300.47 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 2818669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).