1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone

C8H10O2 — CID 45085524

IUPAC1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C=C[C@H]1C(C)=O
InChIInChI=1S/C8H10O2/c1-5(9)7-3-4-8(7)6(2)10/h3-4,7-8H,1-2H3/t7-,8+
InChIKeyKLGOTYNIPROYRJ-OCAPTIKFSA-N
MW138.17 g/mol
LogP0.97
Rot. Bonds2

About 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone

1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone (PubChem CID 45085524) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
PubChem CID45085524
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C=C[C@H]1C(C)=O
InChIInChI=1S/C8H10O2/c1-5(9)7-3-4-8(7)6(2)10/h3-4,7-8H,1-2H3/t7-,8+
InChIKeyKLGOTYNIPROYRJ-OCAPTIKFSA-N
XLogP0.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone (CID 45085524) is 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone is CC(=O)[C@H]1C=C[C@H]1C(C)=O.
What is the InChIKey of 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone?
The InChIKey is KLGOTYNIPROYRJ-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H10O2/c1-5(9)7-3-4-8(7)6(2)10/h3-4,7-8H,1-2H3/t7-,8+.
What are the key properties of 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone?
1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone has a molecular weight of 138.17 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S)-4-acetylcyclobut-2-en-1-yl]ethanone is sourced from PubChem (CID 45085524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).