[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate

C19H32O3 — CID 162467867

IUPAC[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1/C=C\CC[C@](C)(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H32O3/c1-17(2,3)15(20)19(7)12-9-8-10-14(11-13-19)22-16(21)18(4,5)6/h8,10,14H,9,11-13H2,1-7H3/b10-8-/t14-,19+/m1/s1
InChIKeyGIBLERFFNLXWBN-OYKHKUDJSA-N
MW308.46 g/mol
LogP4.70
Rot. Bonds2

About [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate

[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 162467867) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID162467867
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1/C=C\CC[C@](C)(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C19H32O3/c1-17(2,3)15(20)19(7)12-9-8-10-14(11-13-19)22-16(21)18(4,5)6/h8,10,14H,9,11-13H2,1-7H3/b10-8-/t14-,19+/m1/s1
InChIKeyGIBLERFFNLXWBN-OYKHKUDJSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate (CID 162467867) is [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1/C=C\CC[C@](C)(C(=O)C(C)(C)C)CC1.
What is the InChIKey of [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is GIBLERFFNLXWBN-OYKHKUDJSA-N. The full InChI is InChI=1S/C19H32O3/c1-17(2,3)15(20)19(7)12-9-8-10-14(11-13-19)22-16(21)18(4,5)6/h8,10,14H,9,11-13H2,1-7H3/b10-8-/t14-,19+/m1/s1.
What are the key properties of [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate?
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 308.46 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162467867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).