tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate

C17H24O4 — CID 162117847

IUPACtert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CC2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H24O4/c1-17(2,3)21-16(20)12-6-4-11(5-7-12)10-13-14(18)8-9-15(13)19/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeyDLGONBVYEGZIGU-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate

tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 162117847) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID162117847
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nametert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CC2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H24O4/c1-17(2,3)21-16(20)12-6-4-11(5-7-12)10-13-14(18)8-9-15(13)19/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeyDLGONBVYEGZIGU-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate (CID 162117847) is tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(CC2C(=O)C=CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is DLGONBVYEGZIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,3)21-16(20)12-6-4-11(5-7-12)10-13-14(18)8-9-15(13)19/h8-9,11-13H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate?
tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 162117847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).