tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate

C14H23NO3 — CID 138967106

IUPACtert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CCCC(=O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-10-15(11-8-9-12(16)7-2)13(17)18-14(3,4)5/h6-7H,1-2,8-11H2,3-5H3
InChIKeyIJUPAHGHMKTBSM-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate

tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate (PubChem CID 138967106) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate
PubChem CID138967106
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate
SMILESC=CCN(CCCC(=O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-10-15(11-8-9-12(16)7-2)13(17)18-14(3,4)5/h6-7H,1-2,8-11H2,3-5H3
InChIKeyIJUPAHGHMKTBSM-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-methylidene-4-oxopiperidine-1-carboxylate
CID 11229593
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CID 138964826
Tert-butyl 4-acetyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 57741657
tert-butyl N-hex-5-enoyl-N-(2-methylpropyl)carbamate
CID 88090122
N,N-diethyl-2-methylidene-4-oxohex-5-enamide
CID 88372051
Tert-butyl 4-(prop-2-enoyl)piperidine-1-carboxylate
CID 90034469
tert-Butyl 4-acryloyl-4-allylpiperidine-1-carboxylate
CID 118247972
tert-butyl 4-propanoyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135175827
tert-butyl 4-(2-methylprop-2-enoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135183409
tert-butyl N-(3-oxopent-4-en-2-yl)-N-prop-2-enylcarbamate
CID 139529851
Tert-butyl 3-(2-oxobut-3-en-1-yl)azetidine-1-carboxylate
CID 148847529
N-ethyl-N-(4-oxohex-5-enyl)prop-2-enamide
CID 158909026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate (CID 138967106) is tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate is C=CCN(CCCC(=O)C=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate?
The InChIKey is IJUPAHGHMKTBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-10-15(11-8-9-12(16)7-2)13(17)18-14(3,4)5/h6-7H,1-2,8-11H2,3-5H3.
What are the key properties of tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate?
tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate has a molecular weight of 253.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-oxohex-5-enyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 138967106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).