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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone
CID 163919126
bis(1-cyclopenta-2,4-dien-1-ylethanone);iron
CID 176507815
1-(6-ethyl-3-methylcyclohexa-2,4-dien-1-yl)ethanone
CID 146332066
1-(6-acetyl-2,5-dimethylcyclohex-3-en-1-yl)ethanone
CID 59435106
3-acetyl-2,3-dihydrofuran-2-carbaldehyde
CID 174487637
1-(3,6-difluorocyclohexa-2,4-dien-1-yl)ethanone
CID 163586256
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(1S,6R)-9-bicyclo[4.2.1]nona-2,4,7-trienyl]ethanone
CID 15577447
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
1-cyclopenta-2,4-dien-1-yl-2-methylprop-2-en-1-one
CID 87460656
1-cyclopenta-2,4-dien-1-yl-3-methylbut-2-en-1-one
CID 15771385
1-cyclopent-2-en-1-ylethanone
CID 12714402

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).