5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde

C15H22O2 — CID 162992711

IUPAC5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
SMILESCC1=CCC(C)(C)C=CCC2(C=O)OC2CC1
InChIInChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3
InChIKeyVVWHSNOLOHXZLS-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds1

About 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde

5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde (PubChem CID 162992711) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde.

Molecular Properties

Compound Name5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
PubChem CID162992711
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
SMILESCC1=CCC(C)(C)C=CCC2(C=O)OC2CC1
InChIInChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3
InChIKeyVVWHSNOLOHXZLS-UHFFFAOYSA-N
XLogP3.43
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.43
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4Z,8E)-2,6,6,9-tetramethylcycloundeca-4,8-diene-1,2-diol
CID 177497934
(1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 24798693
(1R,3E,7E)-1,5,5,8-tetramethylcycloundeca-3,7-dien-1-ol
CID 162927555
1,4,8,12,12-pentamethyl-15-oxabicyclo[12.1.0]pentadeca-3,7,10-triene
CID 163114003
7-oxabicyclo[4.1.0]hept-3-ene-1-carbaldehyde
CID 12662091
4,4,7-trimethylcycloundeca-2,6,10-trien-1-one
CID 74348357
10,11-dibromo-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 85161429
(2E,6E)-10,11-dibromo-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
CID 10499849
5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid
CID 74202895
(1S,4Z,8Z,11S,19S)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-14,16-dicarbaldehyde
CID 125128170
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542

Frequently Asked Questions

What is the IUPAC name of 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde?
The IUPAC name of 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde (CID 162992711) is 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde.
What is the SMILES notation for 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde?
The canonical SMILES for 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde is CC1=CCC(C)(C)C=CCC2(C=O)OC2CC1.
What is the InChIKey of 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde?
The InChIKey is VVWHSNOLOHXZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,11,13H,5-6,9-10H2,1-3H3.
What are the key properties of 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde?
5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde is sourced from PubChem (CID 162992711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).