2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate

C12H17O3- — CID 57374732

IUPAC2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate
SMILESC=C[C@@H]1CCCC(=O)[C@@H]1C(CC)C(=O)[O-]
InChIInChI=1S/C12H18O3/c1-3-8-6-5-7-10(13)11(8)9(4-2)12(14)15/h3,8-9,11H,1,4-7H2,2H3,(H,14,15)/p-1/t8-,9?,11+/m1/s1
InChIKeyPUDWWMRCLDZUQB-RTVRGBPTSA-M
MW209.26 g/mol
LogP0.93
Rot. Bonds4

About 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate

2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate (PubChem CID 57374732) has the molecular formula C12H17O3- and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate.

Molecular Properties

Compound Name2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate
PubChem CID57374732
Molecular FormulaC12H17O3-
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate
SMILESC=C[C@@H]1CCCC(=O)[C@@H]1C(CC)C(=O)[O-]
InChIInChI=1S/C12H18O3/c1-3-8-6-5-7-10(13)11(8)9(4-2)12(14)15/h3,8-9,11H,1,4-7H2,2H3,(H,14,15)/p-1/t8-,9?,11+/m1/s1
InChIKeyPUDWWMRCLDZUQB-RTVRGBPTSA-M
XLogP0.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 50.93
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 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate?
The IUPAC name of 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate (CID 57374732) is 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate.
What is the SMILES notation for 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate?
The canonical SMILES for 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate is C=C[C@@H]1CCCC(=O)[C@@H]1C(CC)C(=O)[O-].
What is the InChIKey of 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate?
The InChIKey is PUDWWMRCLDZUQB-RTVRGBPTSA-M. The full InChI is InChI=1S/C12H18O3/c1-3-8-6-5-7-10(13)11(8)9(4-2)12(14)15/h3,8-9,11H,1,4-7H2,2H3,(H,14,15)/p-1/t8-,9?,11+/m1/s1.
What are the key properties of 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate?
2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate has a molecular weight of 209.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-ethenyl-6-oxocyclohexyl]butanoate is sourced from PubChem (CID 57374732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).