3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate

C17H24O3 — CID 10540425

IUPAC3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@@]2(CCCOC(=O)C(C)(C)C)C=CC(=O)[C@@H]1C2
InChIInChI=1S/C17H24O3/c1-12-10-17(8-6-14(18)13(12)11-17)7-5-9-20-15(19)16(2,3)4/h6,8,13H,1,5,7,9-11H2,2-4H3/t13-,17-/m1/s1
InChIKeyBUHYXRKSZUOHMG-CXAGYDPISA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds4

About 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate

3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate (PubChem CID 10540425) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate
PubChem CID10540425
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@@]2(CCCOC(=O)C(C)(C)C)C=CC(=O)[C@@H]1C2
InChIInChI=1S/C17H24O3/c1-12-10-17(8-6-14(18)13(12)11-17)7-5-9-20-15(19)16(2,3)4/h6,8,13H,1,5,7,9-11H2,2-4H3/t13-,17-/m1/s1
InChIKeyBUHYXRKSZUOHMG-CXAGYDPISA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

8-Acetoxy-4-acoren-3-one
CID 85288994
2-Acetoxyacorenone
CID 10850234
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
methyl (7E)-7-[(2R)-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 9819074
methyl 8-[(1S,5E)-4-oxo-5-[(E)-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
CID 10968731
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
methyl 7-[(1S,5E)-5-octylidene-4-oxocyclopent-2-en-1-yl]heptanoate
CID 44442765
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate (CID 10540425) is 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate is C=C1C[C@@]2(CCCOC(=O)C(C)(C)C)C=CC(=O)[C@@H]1C2.
What is the InChIKey of 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate?
The InChIKey is BUHYXRKSZUOHMG-CXAGYDPISA-N. The full InChI is InChI=1S/C17H24O3/c1-12-10-17(8-6-14(18)13(12)11-17)7-5-9-20-15(19)16(2,3)4/h6,8,13H,1,5,7,9-11H2,2-4H3/t13-,17-/m1/s1.
What are the key properties of 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate?
3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10540425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).