3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal

C20H26O2 — CID 3082157

IUPAC3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal
SMILESCC(C=CC=C(C)C=CC12OC1(C)C=CCC2(C)C)=CC=O
InChIInChI=1S/C20H26O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6-11,13-15H,12H2,1-5H3
InChIKeyBLMYGLBREBVTNK-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.70
Rot. Bonds5

About 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal

3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal (PubChem CID 3082157) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal
PubChem CID3082157
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal
SMILESCC(C=CC=C(C)C=CC12OC1(C)C=CCC2(C)C)=CC=O
InChIInChI=1S/C20H26O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6-11,13-15H,12H2,1-5H3
InChIKeyBLMYGLBREBVTNK-UHFFFAOYSA-N
XLogP4.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.70
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal?
The IUPAC name of 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal (CID 3082157) is 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal?
The canonical SMILES for 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal is CC(C=CC=C(C)C=CC12OC1(C)C=CCC2(C)C)=CC=O.
What is the InChIKey of 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal?
The InChIKey is BLMYGLBREBVTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-16(8-6-9-17(2)11-15-21)10-14-20-18(3,4)12-7-13-19(20,5)22-20/h6-11,13-15H,12H2,1-5H3.
What are the key properties of 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal?
3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal has a molecular weight of 298.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 3082157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).