tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

C14H22O3 — CID 13197738

IUPACtert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OC(C)(C)C)CCCCC1=O
InChIInChI=1S/C14H22O3/c1-5-9-14(10-7-6-8-11(14)15)12(16)17-13(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyKCQUEQCXPDVUGZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 13197738) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID13197738
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OC(C)(C)C)CCCCC1=O
InChIInChI=1S/C14H22O3/c1-5-9-14(10-7-6-8-11(14)15)12(16)17-13(2,3)4/h5H,1,6-10H2,2-4H3
InChIKeyKCQUEQCXPDVUGZ-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
Cyclohexaneacetic acid, 1-ethenyl-, ethyl ester
CID 11535746
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
Allyl 1-ethyl-2-oxocyclohexanecarboxylate
CID 44543550
2-Allyl-2-carboethoxycycloheptanone
CID 10933106
ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate
CID 10036494
Methyl 2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 10242223
ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate
CID 10697444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (CID 13197738) is tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OC(C)(C)C)CCCCC1=O.
What is the InChIKey of tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is KCQUEQCXPDVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-9-14(10-7-6-8-11(14)15)12(16)17-13(2,3)4/h5H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 13197738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).