[(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate

C12H18O3 — CID 11745897

IUPAC[(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate
SMILESCC(=O)O/C=C/[C@@H]1C[C@H](C(C)=O)C1(C)C
InChIInChI=1S/C12H18O3/c1-8(13)11-7-10(12(11,3)4)5-6-15-9(2)14/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11-/m1/s1
InChIKeyBBPDBYLTHFBSBB-XIJCSBCJSA-N
MW210.27 g/mol
LogP2.31
Rot. Bonds3

About [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate

[(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate (PubChem CID 11745897) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate.

Molecular Properties

Compound Name[(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate
PubChem CID11745897
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate
SMILESCC(=O)O/C=C/[C@@H]1C[C@H](C(C)=O)C1(C)C
InChIInChI=1S/C12H18O3/c1-8(13)11-7-10(12(11,3)4)5-6-15-9(2)14/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11-/m1/s1
InChIKeyBBPDBYLTHFBSBB-XIJCSBCJSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate?
The IUPAC name of [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate (CID 11745897) is [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate.
What is the SMILES notation for [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate?
The canonical SMILES for [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate is CC(=O)O/C=C/[C@@H]1C[C@H](C(C)=O)C1(C)C.
What is the InChIKey of [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate?
The InChIKey is BBPDBYLTHFBSBB-XIJCSBCJSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)11-7-10(12(11,3)4)5-6-15-9(2)14/h5-6,10-11H,7H2,1-4H3/b6-5+/t10-,11-/m1/s1.
What are the key properties of [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate?
[(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,3S)-3-acetyl-2,2-dimethylcyclobutyl]ethenyl] acetate is sourced from PubChem (CID 11745897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).