(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one

C17H28O3 — CID 10707902

IUPAC(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one
SMILESCCOC(C)O[C@H](C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)C(C)(C)C
InChIInChI=1S/C17H28O3/c1-6-19-11(2)20-16(17(3,4)5)15(18)14-10-12-7-8-13(14)9-12/h7-8,11-14,16H,6,9-10H2,1-5H3/t11?,12-,13+,14-,16+/m0/s1
InChIKeyXUTUKPWURRTNKT-ZXLQMTARSA-N
MW280.41 g/mol
LogP3.58
Rot. Bonds6

About (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one

(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one (PubChem CID 10707902) 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[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one
PubChem CID10707902
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one
SMILESCCOC(C)O[C@H](C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)C(C)(C)C
InChIInChI=1S/C17H28O3/c1-6-19-11(2)20-16(17(3,4)5)15(18)14-10-12-7-8-13(14)9-12/h7-8,11-14,16H,6,9-10H2,1-5H3/t11?,12-,13+,14-,16+/m0/s1
InChIKeyXUTUKPWURRTNKT-ZXLQMTARSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
Spiro(6-t-butyl-2-methyl-1,3-dioxan-4-one)5.2'(bicyclo[2.2.1]hept-5'-ene)
CID 548768
Spiro-2'(bicyclo[2.2.1]hept-5-ene)-5-(1,3-dioxan-4-one), 2-t-butyl-6-methyl-, (2R,6R)-
CID 548809
ethyl 2-oxo-2-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-yl]acetate
CID 102087506
1-Ethoxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023886
1-Cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023907
Methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59108160
(1-Ethoxy-2-oxo-2-propan-2-yloxyethyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161828
[2-[(1S,2R,7aS)-2,4,7a-trimethyl-5-[(Z)-2-methylpent-3-en-2-yl]-1,2,3,3a,4,7-hexahydroinden-1-yl]-2-oxoethyl] acetate
CID 68225829
1-Ethoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 69022262
1-Butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 69024566
1-Cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 69912228

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one (CID 10707902) is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one is CCOC(C)O[C@H](C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)C(C)(C)C.
What is the InChIKey of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one?
The InChIKey is XUTUKPWURRTNKT-ZXLQMTARSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-19-11(2)20-16(17(3,4)5)15(18)14-10-12-7-8-13(14)9-12/h7-8,11-14,16H,6,9-10H2,1-5H3/t11?,12-,13+,14-,16+/m0/s1.
What are the key properties of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one?
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.58, 6 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[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 10707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).