3-methyl-1,8,8a,10a-tetrahydropyrene

C17H16 — CID 123808150

IUPAC3-methyl-1,8,8a,10a-tetrahydropyrene
SMILESCC1=CCC2C=CC3CC=Cc4ccc1c2c43
InChIInChI=1S/C17H16/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2,4-5,7-10,12,14H,3,6H2,1H3
InChIKeyAPWICXKPSGUYRN-UHFFFAOYSA-N
MW220.31 g/mol
LogP4.65
Rot. Bonds

About 3-methyl-1,8,8a,10a-tetrahydropyrene

3-methyl-1,8,8a,10a-tetrahydropyrene (PubChem CID 123808150) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-methyl-1,8,8a,10a-tetrahydropyrene.

Molecular Properties

Compound Name3-methyl-1,8,8a,10a-tetrahydropyrene
PubChem CID123808150
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name3-methyl-1,8,8a,10a-tetrahydropyrene
SMILESCC1=CCC2C=CC3CC=Cc4ccc1c2c43
InChIInChI=1S/C17H16/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2,4-5,7-10,12,14H,3,6H2,1H3
InChIKeyAPWICXKPSGUYRN-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-methyl-1,8,8a,10a-tetrahydropyrene 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 3-methyl-1,8,8a,10a-tetrahydropyrene?
The IUPAC name of 3-methyl-1,8,8a,10a-tetrahydropyrene (CID 123808150) is 3-methyl-1,8,8a,10a-tetrahydropyrene.
What is the SMILES notation for 3-methyl-1,8,8a,10a-tetrahydropyrene?
The canonical SMILES for 3-methyl-1,8,8a,10a-tetrahydropyrene is CC1=CCC2C=CC3CC=Cc4ccc1c2c43.
What is the InChIKey of 3-methyl-1,8,8a,10a-tetrahydropyrene?
The InChIKey is APWICXKPSGUYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2,4-5,7-10,12,14H,3,6H2,1H3.
What are the key properties of 3-methyl-1,8,8a,10a-tetrahydropyrene?
3-methyl-1,8,8a,10a-tetrahydropyrene has a molecular weight of 220.31 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,8,8a,10a-tetrahydropyrene is sourced from PubChem (CID 123808150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).