tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate

C16H24O3 — CID 101382424

IUPACtert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@]2(C)CC=C[C@@](C)(C1)C2=O
InChIInChI=1S/C16H24O3/c1-14(2,3)19-12(17)11-9-15(4)7-6-8-16(5,10-11)13(15)18/h6-7,11H,8-10H2,1-5H3/t11-,15+,16-/m1/s1
InChIKeySLOAFRAZIMTNEK-XFBWCDHKSA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate

tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 101382424) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID101382424
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nametert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@]2(C)CC=C[C@@](C)(C1)C2=O
InChIInChI=1S/C16H24O3/c1-14(2,3)19-12(17)11-9-15(4)7-6-8-16(5,10-11)13(15)18/h6-7,11H,8-10H2,1-5H3/t11-,15+,16-/m1/s1
InChIKeySLOAFRAZIMTNEK-XFBWCDHKSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate with MolForge

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Related Compounds

Tert-butyl [2-methyl-2-(2-methyl-1-propenyl)-4-oxocyclohexyl]acetate
CID 13683356
tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 102251092
Tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
CID 102319395
3-Cyclohexene-1-propanoic acid, beta,4-dimethyl-1-(2-methyl-1-oxopropyl)-, ethyl ester
CID 596695
Ethyl 5-cyclohex-2-en-1-yl-5-oxopentanoate
CID 9991201
methyl (4aR,4bS,8aS,10aR)-2-oxo-1,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-4a-carboxylate
CID 10015580
Methyl 7-oxobicyclo[3.3.1]non-3-ene-1-carboxylate
CID 14219614
methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate
CID 20746918
Ethyl 6-(3-cyclohexenyl)-2,4-dioxo-1-methylcyclohexanecarboxylate
CID 21491884
Ethyl 3-acetyl-1-prop-2-enylcyclohexane-1-carboxylate
CID 58237257
tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate
CID 58795458
2-O-tert-butyl 8a-O-methyl 6-oxo-1,2,3,4,7,8-hexahydronaphthalene-2,8a-dicarboxylate
CID 66780361

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate (CID 101382424) is tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@]2(C)CC=C[C@@](C)(C1)C2=O.
What is the InChIKey of tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is SLOAFRAZIMTNEK-XFBWCDHKSA-N. The full InChI is InChI=1S/C16H24O3/c1-14(2,3)19-12(17)11-9-15(4)7-6-8-16(5,10-11)13(15)18/h6-7,11H,8-10H2,1-5H3/t11-,15+,16-/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 101382424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).