dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate

C12H16O6 — CID 12846345

IUPACdimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=CC(OC(C)=O)C1
InChIInChI=1S/C12H16O6/c1-7(13)18-9-5-4-8(6-9)10(11(14)16-2)12(15)17-3/h4-5,8-10H,6H2,1-3H3
InChIKeyYYLAITZVMQJHPW-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.46
Rot. Bonds4

About dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate

dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate (PubChem CID 12846345) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
PubChem CID12846345
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=CC(OC(C)=O)C1
InChIInChI=1S/C12H16O6/c1-7(13)18-9-5-4-8(6-9)10(11(14)16-2)12(15)17-3/h4-5,8-10H,6H2,1-3H3
InChIKeyYYLAITZVMQJHPW-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate (CID 12846345) is dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate is COC(=O)C(C(=O)OC)C1C=CC(OC(C)=O)C1.
What is the InChIKey of dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate?
The InChIKey is YYLAITZVMQJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)18-9-5-4-8(6-9)10(11(14)16-2)12(15)17-3/h4-5,8-10H,6H2,1-3H3.
What are the key properties of dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate?
dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate has a molecular weight of 256.25 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate is sourced from PubChem (CID 12846345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).