[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate

C12H18O4 — CID 12846337

IUPAC[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(=O)C(C)(C)C)C1
InChIInChI=1S/C12H18O4/c1-8(13)15-9-5-6-10(7-9)16-11(14)12(2,3)4/h5-6,9-10H,7H2,1-4H3/t9-,10-/m0/s1
InChIKeyRKGKLFUULVIDRP-UWVGGRQHSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds2

About [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate

[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 12846337) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID12846337
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1C=C[C@H](OC(=O)C(C)(C)C)C1
InChIInChI=1S/C12H18O4/c1-8(13)15-9-5-6-10(7-9)16-11(14)12(2,3)4/h5-6,9-10H,7H2,1-4H3/t9-,10-/m0/s1
InChIKeyRKGKLFUULVIDRP-UWVGGRQHSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 90185782
[(1R,4S)-4-methylcyclopent-2-en-1-yl] acetate
CID 1277673
[(4R)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 67767382
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895
[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 15263359
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate
CID 131871895
[(1S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
CID 11012042
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl acetate
CID 68997394
1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
CID 154082194
[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-thiopyran-4-yl] acetate
CID 154711541

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate (CID 12846337) is [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate is CC(=O)O[C@H]1C=C[C@H](OC(=O)C(C)(C)C)C1.
What is the InChIKey of [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is RKGKLFUULVIDRP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(13)15-9-5-6-10(7-9)16-11(14)12(2,3)4/h5-6,9-10H,7H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate?
[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 12846337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).