pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate

C16H27NO4 — CID 141098431

IUPACpent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
SMILESC=C(OCCN(CCCC)C(=O)OC(C)=CCC)C(C)=O
InChIInChI=1S/C16H27NO4/c1-6-8-10-17(11-12-20-15(5)14(4)18)16(19)21-13(3)9-7-2/h9H,5-8,10-12H2,1-4H3
InChIKeyZMBZMRABUFRVIQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.66
Rot. Bonds10

About pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate

pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate (PubChem CID 141098431) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate.

Molecular Properties

Compound Namepent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
PubChem CID141098431
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Namepent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
SMILESC=C(OCCN(CCCC)C(=O)OC(C)=CCC)C(C)=O
InChIInChI=1S/C16H27NO4/c1-6-8-10-17(11-12-20-15(5)14(4)18)16(19)21-13(3)9-7-2/h9H,5-8,10-12H2,1-4H3
InChIKeyZMBZMRABUFRVIQ-UHFFFAOYSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(3,4-dihydroxybutyl)-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate
CID 141257408
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]hexyl]amino]ethyl 2-methylprop-2-enoate
CID 139632024
bis[(E)-pent-2-en-2-yl] carbonate
CID 89437425
propyl N,N-diheptylcarbamate
CID 168918832
N,N-bis[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]prop-2-enamide
CID 134446258
3-(2-hydroxyethoxy)but-3-en-2-one
CID 71774845
2-[butyl(formyl)amino]ethyl 2-methylprop-2-enoate
CID 171502645
1-butoxyethenyl 2-methylprop-2-enoate
CID 139616041
2-(dibutylcarbamoyloxy)ethyl-triethylazanium
CID 24833385
butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234

Frequently Asked Questions

What is the IUPAC name of pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate?
The IUPAC name of pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate (CID 141098431) is pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate.
What is the SMILES notation for pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate?
The canonical SMILES for pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate is C=C(OCCN(CCCC)C(=O)OC(C)=CCC)C(C)=O.
What is the InChIKey of pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate?
The InChIKey is ZMBZMRABUFRVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-8-10-17(11-12-20-15(5)14(4)18)16(19)21-13(3)9-7-2/h9H,5-8,10-12H2,1-4H3.
What are the key properties of pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate?
pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate has a molecular weight of 297.40 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-en-2-yl N-butyl-N-[2-(3-oxobut-1-en-2-yloxy)ethyl]carbamate is sourced from PubChem (CID 141098431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).