2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde

C15H20O2 — CID 53461824

IUPAC2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
SMILESCC1=CC(C=O)C(C=O)=CC2CC(C)(C)CC12
InChIInChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-9,11-12,14H,6-7H2,1-3H3
InChIKeyHIQBNLOFFXWCPW-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.94
Rot. Bonds2

About 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde

2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde (PubChem CID 53461824) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde.

Molecular Properties

Compound Name2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
PubChem CID53461824
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
SMILESCC1=CC(C=O)C(C=O)=CC2CC(C)(C)CC12
InChIInChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-9,11-12,14H,6-7H2,1-3H3
InChIKeyHIQBNLOFFXWCPW-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aR)-6-formyl-2,2,4-trimethyl-1,3,3a,7a-tetrahydroinden-5-yl]-2-oxoacetic acid
CID 162941270
(8R)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
CID 10443952
(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822
(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 11137697
(3aR,7aR)-2,2,7-trimethyl-3,3a,4,7a-tetrahydro-1H-inden-5-one
CID 11401100
(3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
CID 14412874
7,7-dimethylbicyclo[2.2.1]hept-2-ene-2-carbaldehyde
CID 14342390
3,5,5-trimethylcyclohexene-1-carbaldehyde
CID 11084067
(3bR,6aS,7aS)-5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carbaldehyde
CID 177472333
(2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carbaldehyde
CID 56928137
3,3-dimethyl-6-azabicyclo[3.2.0]heptan-7-one
CID 130019879
3-cyclopropyl-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
CID 174387140

Frequently Asked Questions

What is the IUPAC name of 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde?
The IUPAC name of 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde (CID 53461824) is 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde.
What is the SMILES notation for 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde?
The canonical SMILES for 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde is CC1=CC(C=O)C(C=O)=CC2CC(C)(C)CC12.
What is the InChIKey of 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde?
The InChIKey is HIQBNLOFFXWCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-9,11-12,14H,6-7H2,1-3H3.
What are the key properties of 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde?
2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde has a molecular weight of 232.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8-trimethyl-3,3a,6,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde is sourced from PubChem (CID 53461824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).