[(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate

C17H26O3 — CID 10062110

IUPAC[(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate
SMILESC=C[C@]1(C)CC(=O)C(=C(C)C)C[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C17H26O3/c1-8-17(7)10-13(18)12(11(2)3)9-14(17)20-15(19)16(4,5)6/h8,14H,1,9-10H2,2-7H3/t14-,17-/m1/s1
InChIKeyQNHQMMJPLLIKIL-RHSMWYFYSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds2

About [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate

[(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate (PubChem CID 10062110) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate
PubChem CID10062110
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate
SMILESC=C[C@]1(C)CC(=O)C(=C(C)C)C[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C17H26O3/c1-8-17(7)10-13(18)12(11(2)3)9-14(17)20-15(19)16(4,5)6/h8,14H,1,9-10H2,2-7H3/t14-,17-/m1/s1
InChIKeyQNHQMMJPLLIKIL-RHSMWYFYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate (CID 10062110) is [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate is C=C[C@]1(C)CC(=O)C(=C(C)C)C[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is QNHQMMJPLLIKIL-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H26O3/c1-8-17(7)10-13(18)12(11(2)3)9-14(17)20-15(19)16(4,5)6/h8,14H,1,9-10H2,2-7H3/t14-,17-/m1/s1.
What are the key properties of [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate?
[(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-ethenyl-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10062110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).