4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one

C12H18O2 — CID 10607859

IUPAC4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one
SMILESCC(=O)CC[C@]1(C(C)=O)CC=C[C@@H]1C
InChIInChI=1S/C12H18O2/c1-9-5-4-7-12(9,11(3)14)8-6-10(2)13/h4-5,9H,6-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyYVTYYXCLMJEXIL-JOYOIKCWSA-N
MW194.27 g/mol
LogP2.53
Rot. Bonds4

About 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one

4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one (PubChem CID 10607859) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one
PubChem CID10607859
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one
SMILESCC(=O)CC[C@]1(C(C)=O)CC=C[C@@H]1C
InChIInChI=1S/C12H18O2/c1-9-5-4-7-12(9,11(3)14)8-6-10(2)13/h4-5,9H,6-8H2,1-3H3/t9-,12+/m0/s1
InChIKeyYVTYYXCLMJEXIL-JOYOIKCWSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.53
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 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one?
The IUPAC name of 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one (CID 10607859) is 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one.
What is the SMILES notation for 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one?
The canonical SMILES for 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one is CC(=O)CC[C@]1(C(C)=O)CC=C[C@@H]1C.
What is the InChIKey of 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one?
The InChIKey is YVTYYXCLMJEXIL-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-4-7-12(9,11(3)14)8-6-10(2)13/h4-5,9H,6-8H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one?
4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-1-acetyl-2-methylcyclopent-3-en-1-yl]butan-2-one is sourced from PubChem (CID 10607859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).