5,7-dideuterio-2-ethoxyazulene

C12H12O — CID 10511429

IUPAC5,7-dideuterio-2-ethoxyazulene
SMILES[2H]c1cc([2H])cc2cc(OCC)cc-2c1
InChIInChI=1S/C12H12O/c1-2-13-12-8-10-6-4-3-5-7-11(10)9-12/h3-9H,2H2,1H3/i4D,5D
InChIKeyWAVNIIACMSBMKI-KFRNQKGQSA-N
MW174.24 g/mol
LogP3.19
Rot. Bonds2

About 5,7-dideuterio-2-ethoxyazulene

5,7-dideuterio-2-ethoxyazulene (PubChem CID 10511429) has the molecular formula C12H12O and a molecular weight of 174.24 g/mol. Its IUPAC name is 5,7-dideuterio-2-ethoxyazulene.

Molecular Properties

Compound Name5,7-dideuterio-2-ethoxyazulene
PubChem CID10511429
Molecular FormulaC12H12O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name5,7-dideuterio-2-ethoxyazulene
SMILES[2H]c1cc([2H])cc2cc(OCC)cc-2c1
InChIInChI=1S/C12H12O/c1-2-13-12-8-10-6-4-3-5-7-11(10)9-12/h3-9H,2H2,1H3/i4D,5D
InChIKeyWAVNIIACMSBMKI-KFRNQKGQSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,7-dideuterio-2-ethoxyazulene?
The IUPAC name of 5,7-dideuterio-2-ethoxyazulene (CID 10511429) is 5,7-dideuterio-2-ethoxyazulene.
What is the SMILES notation for 5,7-dideuterio-2-ethoxyazulene?
The canonical SMILES for 5,7-dideuterio-2-ethoxyazulene is [2H]c1cc([2H])cc2cc(OCC)cc-2c1.
What is the InChIKey of 5,7-dideuterio-2-ethoxyazulene?
The InChIKey is WAVNIIACMSBMKI-KFRNQKGQSA-N. The full InChI is InChI=1S/C12H12O/c1-2-13-12-8-10-6-4-3-5-7-11(10)9-12/h3-9H,2H2,1H3/i4D,5D.
What are the key properties of 5,7-dideuterio-2-ethoxyazulene?
5,7-dideuterio-2-ethoxyazulene has a molecular weight of 174.24 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dideuterio-2-ethoxyazulene is sourced from PubChem (CID 10511429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).