[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate

C20H34O3 — CID 157293658

IUPAC[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)O[C@@H]1/C=C\C[C@](C)(C(=O)C(C)(C)C)CCC1
InChIInChI=1S/C20H34O3/c1-18(2,3)14-16(21)23-15-10-8-12-20(7,13-9-11-15)17(22)19(4,5)6/h8,10,15H,9,11-14H2,1-7H3/b10-8-/t15-,20+/m1/s1
InChIKeySHAFGELFQFNZOH-FSYLJHTJSA-N
MW322.49 g/mol
LogP5.09
Rot. Bonds3

About [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate

[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate (PubChem CID 157293658) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate
PubChem CID157293658
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)O[C@@H]1/C=C\C[C@](C)(C(=O)C(C)(C)C)CCC1
InChIInChI=1S/C20H34O3/c1-18(2,3)14-16(21)23-15-10-8-12-20(7,13-9-11-15)17(22)19(4,5)6/h8,10,15H,9,11-14H2,1-7H3/b10-8-/t15-,20+/m1/s1
InChIKeySHAFGELFQFNZOH-FSYLJHTJSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate with MolForge

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Related Compounds

[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] carbamate
CID 118550653
[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 155458431
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
(3E)-1-methyl-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
CID 90182981
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
cyclohex-2-en-1-yl propanoate
CID 10986464
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123413608
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate
CID 131871895

Frequently Asked Questions

What is the IUPAC name of [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate (CID 157293658) is [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)O[C@@H]1/C=C\C[C@](C)(C(=O)C(C)(C)C)CCC1.
What is the InChIKey of [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate?
The InChIKey is SHAFGELFQFNZOH-FSYLJHTJSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2,3)14-16(21)23-15-10-8-12-20(7,13-9-11-15)17(22)19(4,5)6/h8,10,15H,9,11-14H2,1-7H3/b10-8-/t15-,20+/m1/s1.
What are the key properties of [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate?
[(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate has a molecular weight of 322.49 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,5R)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 157293658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).