2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one

C12H18O2 — CID 121015511

IUPAC2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one
SMILESCC1CC(=O)C2=C(CCCC2(C)C)O1
InChIInChI=1S/C12H18O2/c1-8-7-9(13)11-10(14-8)5-4-6-12(11,2)3/h8H,4-7H2,1-3H3
InChIKeySALGXVHIALGWHE-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds

About 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one

2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one (PubChem CID 121015511) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one.

Molecular Properties

Compound Name2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one
PubChem CID121015511
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one
SMILESCC1CC(=O)C2=C(CCCC2(C)C)O1
InChIInChI=1S/C12H18O2/c1-8-7-9(13)11-10(14-8)5-4-6-12(11,2)3/h8H,4-7H2,1-3H3
InChIKeySALGXVHIALGWHE-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-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 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one?
The IUPAC name of 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one (CID 121015511) is 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one.
What is the SMILES notation for 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one?
The canonical SMILES for 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one is CC1CC(=O)C2=C(CCCC2(C)C)O1.
What is the InChIKey of 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one?
The InChIKey is SALGXVHIALGWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-7-9(13)11-10(14-8)5-4-6-12(11,2)3/h8H,4-7H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one?
2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-3,6,7,8-tetrahydro-2H-chromen-4-one is sourced from PubChem (CID 121015511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).