2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran

C21H36O — CID 90999391

IUPAC2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran
SMILESCC1CCCCCC(CC2=CC=CC(C)O2)CC(C)(C)CC1
InChIInChI=1S/C21H36O/c1-17-9-6-5-7-11-19(16-21(3,4)14-13-17)15-20-12-8-10-18(2)22-20/h8,10,12,17-19H,5-7,9,11,13-16H2,1-4H3
InChIKeyUXCIMRQPYQZNJM-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.65
Rot. Bonds2

About 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran

2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran (PubChem CID 90999391) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran.

Molecular Properties

Compound Name2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran
PubChem CID90999391
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran
SMILESCC1CCCCCC(CC2=CC=CC(C)O2)CC(C)(C)CC1
InChIInChI=1S/C21H36O/c1-17-9-6-5-7-11-19(16-21(3,4)14-13-17)15-20-12-8-10-18(2)22-20/h8,10,12,17-19H,5-7,9,11,13-16H2,1-4H3
InChIKeyUXCIMRQPYQZNJM-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran?
The IUPAC name of 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran (CID 90999391) is 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran.
What is the SMILES notation for 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran?
The canonical SMILES for 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran is CC1CCCCCC(CC2=CC=CC(C)O2)CC(C)(C)CC1.
What is the InChIKey of 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran?
The InChIKey is UXCIMRQPYQZNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-17-9-6-5-7-11-19(16-21(3,4)14-13-17)15-20-12-8-10-18(2)22-20/h8,10,12,17-19H,5-7,9,11,13-16H2,1-4H3.
What are the key properties of 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran?
2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran has a molecular weight of 304.52 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3,3,6-trimethylcycloundecyl)methyl]-2H-pyran is sourced from PubChem (CID 90999391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).