1,3-dimethylazulen-2-ol

C12H12O — CID 21063074

IUPAC1,3-dimethylazulen-2-ol
SMILESCc1c2cccccc-2c(C)c1O
InChIInChI=1S/C12H12O/c1-8-10-6-4-3-5-7-11(10)9(2)12(8)13/h3-7,13H,1-2H3
InChIKeyXCUUNGTYZABZQM-UHFFFAOYSA-N
MW172.23 g/mol
LogP3.11
Rot. Bonds

About 1,3-dimethylazulen-2-ol

1,3-dimethylazulen-2-ol (PubChem CID 21063074) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1,3-dimethylazulen-2-ol.

Molecular Properties

Compound Name1,3-dimethylazulen-2-ol
PubChem CID21063074
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1,3-dimethylazulen-2-ol
SMILESCc1c2cccccc-2c(C)c1O
InChIInChI=1S/C12H12O/c1-8-10-6-4-3-5-7-11(10)9(2)12(8)13/h3-7,13H,1-2H3
InChIKeyXCUUNGTYZABZQM-UHFFFAOYSA-N
XLogP3.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazulen-2-ol?
The IUPAC name of 1,3-dimethylazulen-2-ol (CID 21063074) is 1,3-dimethylazulen-2-ol.
What is the SMILES notation for 1,3-dimethylazulen-2-ol?
The canonical SMILES for 1,3-dimethylazulen-2-ol is Cc1c2cccccc-2c(C)c1O.
What is the InChIKey of 1,3-dimethylazulen-2-ol?
The InChIKey is XCUUNGTYZABZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-8-10-6-4-3-5-7-11(10)9(2)12(8)13/h3-7,13H,1-2H3.
What are the key properties of 1,3-dimethylazulen-2-ol?
1,3-dimethylazulen-2-ol has a molecular weight of 172.23 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylazulen-2-ol is sourced from PubChem (CID 21063074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).