dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate

C12H16O6 — CID 11821201

IUPACdimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(OC(C)=O)(C(=O)OC)[C@H]1C=CCC1
InChIInChI=1S/C12H16O6/c1-8(13)18-12(10(14)16-2,11(15)17-3)9-6-4-5-7-9/h4,6,9H,5,7H2,1-3H3/t9-/m0/s1
InChIKeySQNCXYHHNLWMER-VIFPVBQESA-N
MW256.25 g/mol
LogP0.60
Rot. Bonds4

About dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate

dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate (PubChem CID 11821201) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate
PubChem CID11821201
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(OC(C)=O)(C(=O)OC)[C@H]1C=CCC1
InChIInChI=1S/C12H16O6/c1-8(13)18-12(10(14)16-2,11(15)17-3)9-6-4-5-7-9/h4,6,9H,5,7H2,1-3H3/t9-/m0/s1
InChIKeySQNCXYHHNLWMER-VIFPVBQESA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyclopent-2-en-1-yl-2-methylpropanoate
CID 10919705
3-cyclopent-2-en-1-yl-3-methylbutan-2-one
CID 13127866
azane;methyl 2-cyclopent-2-en-1-yl-2-methylpropanoate;osmium;bis(trifluoromethanesulfonic acid)
CID 10919704
dimethyl 2-cyclopent-2-en-1-yl-2-pent-4-enylpropanedioate
CID 132553067
dimethyl 2-cyclohex-2-en-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 12000438
2-chloro-2-cyclopent-2-en-1-ylpropanoic acid
CID 155057251
dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
CID 101150599
dimethyl 2-acetyloxy-2-methylpropanedioate
CID 87273644
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
1-cyclopent-2-en-1-ylethanone
CID 12714402

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate (CID 11821201) is dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate is COC(=O)C(OC(C)=O)(C(=O)OC)[C@H]1C=CCC1.
What is the InChIKey of dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate?
The InChIKey is SQNCXYHHNLWMER-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O6/c1-8(13)18-12(10(14)16-2,11(15)17-3)9-6-4-5-7-9/h4,6,9H,5,7H2,1-3H3/t9-/m0/s1.
What are the key properties of dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate?
dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate has a molecular weight of 256.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyloxy-2-[(1R)-cyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 11821201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).