(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one

C17H28O3 — CID 10660415

IUPAC(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one
SMILESCCOC(C)O[C@H](C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2)C(C)C
InChIInChI=1S/C17H28O3/c1-5-19-12(4)20-17(11(2)3)16(18)15-10-13-6-8-14(15)9-7-13/h6,8,11-15,17H,5,7,9-10H2,1-4H3/t12?,13-,14+,15-,17-/m0/s1
InChIKeyAABFENUHSIRGSQ-GJLQCQLHSA-N
MW280.41 g/mol
LogP3.58
Rot. Bonds7

About (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one

(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one (PubChem CID 10660415) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one
PubChem CID10660415
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one
SMILESCCOC(C)O[C@H](C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2)C(C)C
InChIInChI=1S/C17H28O3/c1-5-19-12(4)20-17(11(2)3)16(18)15-10-13-6-8-14(15)9-7-13/h6,8,11-15,17H,5,7,9-10H2,1-4H3/t12?,13-,14+,15-,17-/m0/s1
InChIKeyAABFENUHSIRGSQ-GJLQCQLHSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one?
The IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one (CID 10660415) is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one is CCOC(C)O[C@H](C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2)C(C)C.
What is the InChIKey of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one?
The InChIKey is AABFENUHSIRGSQ-GJLQCQLHSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-19-12(4)20-17(11(2)3)16(18)15-10-13-6-8-14(15)9-7-13/h6,8,11-15,17H,5,7,9-10H2,1-4H3/t12?,13-,14+,15-,17-/m0/s1.
What are the key properties of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one?
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.2]oct-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one is sourced from PubChem (CID 10660415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).