[(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate

C17H24O3 — CID 91810640

IUPAC[(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate
SMILESCC(=O)O[C@@H]1CC/C(C)=C/CC/C(C=O)=C\[C@@H]2C[C@]21C
InChIInChI=1S/C17H24O3/c1-12-5-4-6-14(11-18)9-15-10-17(15,3)16(8-7-12)20-13(2)19/h5,9,11,15-16H,4,6-8,10H2,1-3H3/b12-5+,14-9+/t15-,16-,17-/m1/s1
InChIKeyYFWZAYJNGCRZLG-IZOOWVRCSA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds2

About [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate

[(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate (PubChem CID 91810640) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate
PubChem CID91810640
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate
SMILESCC(=O)O[C@@H]1CC/C(C)=C/CC/C(C=O)=C\[C@@H]2C[C@]21C
InChIInChI=1S/C17H24O3/c1-12-5-4-6-14(11-18)9-15-10-17(15,3)16(8-7-12)20-13(2)19/h5,9,11,15-16H,4,6-8,10H2,1-3H3/b12-5+,14-9+/t15-,16-,17-/m1/s1
InChIKeyYFWZAYJNGCRZLG-IZOOWVRCSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
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 [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate?
The IUPAC name of [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate (CID 91810640) is [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate.
What is the SMILES notation for [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate?
The canonical SMILES for [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate is CC(=O)O[C@@H]1CC/C(C)=C/CC/C(C=O)=C\[C@@H]2C[C@]21C.
What is the InChIKey of [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate?
The InChIKey is YFWZAYJNGCRZLG-IZOOWVRCSA-N. The full InChI is InChI=1S/C17H24O3/c1-12-5-4-6-14(11-18)9-15-10-17(15,3)16(8-7-12)20-13(2)19/h5,9,11,15-16H,4,6-8,10H2,1-3H3/b12-5+,14-9+/t15-,16-,17-/m1/s1.
What are the key properties of [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate?
[(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5E,9E,11S)-9-formyl-1,5-dimethyl-2-bicyclo[9.1.0]dodeca-5,9-dienyl] acetate is sourced from PubChem (CID 91810640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).