dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate

C14H20O6 — CID 14120305

IUPACdimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC1(C)OC(C)=O
InChIInChI=1S/C14H20O6/c1-6-10-7-14(11(16)18-4,12(17)19-5)8-13(10,3)20-9(2)15/h6,10H,1,7-8H2,2-5H3
InChIKeyKQMNPZLCNBKVJD-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.24
Rot. Bonds4

About dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate

dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate (PubChem CID 14120305) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate
PubChem CID14120305
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namedimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC1(C)OC(C)=O
InChIInChI=1S/C14H20O6/c1-6-10-7-14(11(16)18-4,12(17)19-5)8-13(10,3)20-9(2)15/h6,10H,1,7-8H2,2-5H3
InChIKeyKQMNPZLCNBKVJD-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.24
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 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate (CID 14120305) is dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)CC1(C)OC(C)=O.
What is the InChIKey of dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is KQMNPZLCNBKVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-6-10-7-14(11(16)18-4,12(17)19-5)8-13(10,3)20-9(2)15/h6,10H,1,7-8H2,2-5H3.
What are the key properties of dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate?
dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 14120305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).