tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate

C13H18O4 — CID 11333870

IUPACtert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate
SMILESCC(C)(C)OC(=O)C(=O)C(=O)C1=CCCCC1
InChIInChI=1S/C13H18O4/c1-13(2,3)17-12(16)11(15)10(14)9-7-5-4-6-8-9/h7H,4-6,8H2,1-3H3
InChIKeyBXGWUCOQMRDTHH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate

tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate (PubChem CID 11333870) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate
PubChem CID11333870
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nametert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate
SMILESCC(C)(C)OC(=O)C(=O)C(=O)C1=CCCCC1
InChIInChI=1S/C13H18O4/c1-13(2,3)17-12(16)11(15)10(14)9-7-5-4-6-8-9/h7H,4-6,8H2,1-3H3
InChIKeyBXGWUCOQMRDTHH-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
CID 11348680
Acetic acid 4-acetoxy-3,6-dioxo-5-undecyl-cyclohexa-1,4-dienyl ester
CID 4646381
[2-(3,7-Dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 162903611
Methyl 2-(cyclohexen-1-yl)-2-oxoacetate
CID 10442080
5-Acetoxy-6-geranyl-3-n-pentyl-1,4-benzoquinone
CID 25172436
(4-Acetyl-3,6-dioxo-5-undecyl-cyclohexa-1,4-dien-1-yl) acetate
CID 76323983
[4-acetyl-2-methyl-5-[(E)-nonadec-14-enyl]-3,6-dioxo-cyclohexa-1,4-dien-1-yl] acetate
CID 76327539
Tert-butyl 8-methyl-3-oxonon-7-enoate
CID 11957917
[2-(Cyclohexen-1-yl)-2-oxoethyl] acetate
CID 12431603
Tert-butyl 3-(cyclohexen-1-yl)-3-oxopropanoate
CID 14736579
[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate
CID 134963834
Ethyl 2-oxo-8-(5-oxocyclopenten-1-yl)octanoate
CID 15573494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate?
The IUPAC name of tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate (CID 11333870) is tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate.
What is the SMILES notation for tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate?
The canonical SMILES for tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate is CC(C)(C)OC(=O)C(=O)C(=O)C1=CCCCC1.
What is the InChIKey of tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate?
The InChIKey is BXGWUCOQMRDTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,3)17-12(16)11(15)10(14)9-7-5-4-6-8-9/h7H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate?
tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate has a molecular weight of 238.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyclohexen-1-yl)-2,3-dioxopropanoate is sourced from PubChem (CID 11333870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).