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

C16H26O3 — CID 10825669

IUPAC(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-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]1C2)C(C)C
InChIInChI=1S/C16H26O3/c1-5-18-11(4)19-16(10(2)3)15(17)14-9-12-6-7-13(14)8-12/h6-7,10-14,16H,5,8-9H2,1-4H3/t11?,12-,13+,14-,16-/m0/s1
InChIKeyUZHUFABOGDTAIS-RULBPXPUSA-N
MW266.38 g/mol
LogP3.19
Rot. Bonds7

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

(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one (PubChem CID 10825669) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one
PubChem CID10825669
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-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]1C2)C(C)C
InChIInChI=1S/C16H26O3/c1-5-18-11(4)19-16(10(2)3)15(17)14-9-12-6-7-13(14)8-12/h6-7,10-14,16H,5,8-9H2,1-4H3/t11?,12-,13+,14-,16-/m0/s1
InChIKeyUZHUFABOGDTAIS-RULBPXPUSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.19
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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Related Compounds

Heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13465314
2-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 13044074
1,1-Diethoxy-5,9-dimethyldec-8-en-2-one
CID 20293139
1-Cyclohexyloxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023903
1-Cyclohexyloxyethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023907
1-Ethoxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023909
(1-Ethoxy-2-oxo-2-propan-2-yloxyethyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161828
1-Cyclopentyloxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161831
[2-(1-Ethoxypropoxy)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162497
Propan-2-yloxymethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162682
1-Cyclopentyloxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68163416
1-(2-Methylpropoxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68299566

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-methylbutan-1-one?
The IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one (CID 10825669) is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-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-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-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]1C2)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-methylbutan-1-one?
The InChIKey is UZHUFABOGDTAIS-RULBPXPUSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-18-11(4)19-16(10(2)3)15(17)14-9-12-6-7-13(14)8-12/h6-7,10-14,16H,5,8-9H2,1-4H3/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-methylbutan-1-one?
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.19, 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[2.2.1]hept-5-enyl]-2-(1-ethoxyethoxy)-3-methylbutan-1-one is sourced from PubChem (CID 10825669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).