2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

C13H22O — CID 522517

IUPAC2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
SMILESCC1CCC2C(C)(C)CC=CC2(C)O1
InChIInChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3
InChIKeyIVTQSEFLDHBCDZ-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.55
Rot. Bonds

About 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene (PubChem CID 522517) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene.

Molecular Properties

Compound Name2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
PubChem CID522517
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
SMILESCC1CCC2C(C)(C)CC=CC2(C)O1
InChIInChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3
InChIKeyIVTQSEFLDHBCDZ-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene 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 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene?
The IUPAC name of 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene (CID 522517) is 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene.
What is the SMILES notation for 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene?
The canonical SMILES for 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene is CC1CCC2C(C)(C)CC=CC2(C)O1.
What is the InChIKey of 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene?
The InChIKey is IVTQSEFLDHBCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3.
What are the key properties of 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene?
2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene has a molecular weight of 194.32 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene is sourced from PubChem (CID 522517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).