ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate

C15H22O5 — CID 10967965

IUPACditert-butyl 3-oxocyclopentene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C15H22O5/c1-14(2,3)19-12(17)9-7-8-10(16)11(9)13(18)20-15(4,5)6/h7-8H2,1-6H3
InChIKeyKXXMJNXOMGWIMW-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.33
Rot. Bonds2

About ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate

ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate (PubChem CID 10967965) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-oxocyclopentene-1,2-dicarboxylate
PubChem CID10967965
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameditert-butyl 3-oxocyclopentene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C15H22O5/c1-14(2,3)19-12(17)9-7-8-10(16)11(9)13(18)20-15(4,5)6/h7-8H2,1-6H3
InChIKeyKXXMJNXOMGWIMW-UHFFFAOYSA-N
XLogP2.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 139918296
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tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate
CID 13162594
tert-butyl 4-bromo-2,5-dioxopyrrole-3-carboxylate
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ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
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tert-butyl 2-(2,3-dioxocyclopentyl)acetate
CID 91496821
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxylate
CID 102528900
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate
CID 67400962
ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate
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tert-butyl 2,5-dihydrofuran-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate (CID 10967965) is ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate is CC(C)(C)OC(=O)C1=C(C(=O)OC(C)(C)C)C(=O)CC1.
What is the InChIKey of ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate?
The InChIKey is KXXMJNXOMGWIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-14(2,3)19-12(17)9-7-8-10(16)11(9)13(18)20-15(4,5)6/h7-8H2,1-6H3.
What are the key properties of ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate?
ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-oxocyclopentene-1,2-dicarboxylate is sourced from PubChem (CID 10967965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).