2-tert-butyl-5-methoxy-7-methylazulene

C16H20O — CID 165372127

IUPAC2-tert-butyl-5-methoxy-7-methylazulene
SMILESCOc1cc(C)cc2cc(C(C)(C)C)cc-2c1
InChIInChI=1S/C16H20O/c1-11-6-12-8-14(16(2,3)4)9-13(12)10-15(7-11)17-5/h6-10H,1-5H3
InChIKeyBIZQFMIOTKVNOY-UHFFFAOYSA-N
MW228.33 g/mol
LogP4.41
Rot. Bonds1

About 2-tert-butyl-5-methoxy-7-methylazulene

2-tert-butyl-5-methoxy-7-methylazulene (PubChem CID 165372127) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-tert-butyl-5-methoxy-7-methylazulene.

Molecular Properties

Compound Name2-tert-butyl-5-methoxy-7-methylazulene
PubChem CID165372127
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name2-tert-butyl-5-methoxy-7-methylazulene
SMILESCOc1cc(C)cc2cc(C(C)(C)C)cc-2c1
InChIInChI=1S/C16H20O/c1-11-6-12-8-14(16(2,3)4)9-13(12)10-15(7-11)17-5/h6-10H,1-5H3
InChIKeyBIZQFMIOTKVNOY-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methoxy-7-methylazulene?
The IUPAC name of 2-tert-butyl-5-methoxy-7-methylazulene (CID 165372127) is 2-tert-butyl-5-methoxy-7-methylazulene.
What is the SMILES notation for 2-tert-butyl-5-methoxy-7-methylazulene?
The canonical SMILES for 2-tert-butyl-5-methoxy-7-methylazulene is COc1cc(C)cc2cc(C(C)(C)C)cc-2c1.
What is the InChIKey of 2-tert-butyl-5-methoxy-7-methylazulene?
The InChIKey is BIZQFMIOTKVNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-11-6-12-8-14(16(2,3)4)9-13(12)10-15(7-11)17-5/h6-10H,1-5H3.
What are the key properties of 2-tert-butyl-5-methoxy-7-methylazulene?
2-tert-butyl-5-methoxy-7-methylazulene has a molecular weight of 228.33 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methoxy-7-methylazulene is sourced from PubChem (CID 165372127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).