(8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate

C17H24O3 — CID 75244216

IUPAC(8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate
SMILESCC(=O)OCC1=CCCC(C=O)=CC2C(CC1)C2(C)C
InChIInChI=1S/C17H24O3/c1-12(19)20-11-13-5-4-6-14(10-18)9-16-15(8-7-13)17(16,2)3/h5,9-10,15-16H,4,6-8,11H2,1-3H3
InChIKeyVGOHBZXHAWVRBT-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds3

About (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate

(8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate (PubChem CID 75244216) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate.

Molecular Properties

Compound Name(8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate
PubChem CID75244216
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate
SMILESCC(=O)OCC1=CCCC(C=O)=CC2C(CC1)C2(C)C
InChIInChI=1S/C17H24O3/c1-12(19)20-11-13-5-4-6-14(10-18)9-16-15(8-7-13)17(16,2)3/h5,9-10,15-16H,4,6-8,11H2,1-3H3
InChIKeyVGOHBZXHAWVRBT-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate?
The IUPAC name of (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate (CID 75244216) is (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate.
What is the SMILES notation for (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate?
The canonical SMILES for (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate is CC(=O)OCC1=CCCC(C=O)=CC2C(CC1)C2(C)C.
What is the InChIKey of (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate?
The InChIKey is VGOHBZXHAWVRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12(19)20-11-13-5-4-6-14(10-18)9-16-15(8-7-13)17(16,2)3/h5,9-10,15-16H,4,6-8,11H2,1-3H3.
What are the key properties of (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate?
(8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl)methyl acetate is sourced from PubChem (CID 75244216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).