tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate

C11H19NO2 — CID 131241744

IUPACtert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
SMILESC=C[C@H](/C=C/C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-6-8-9(7-2)12-10(13)14-11(3,4)5/h6-9H,2H2,1,3-5H3,(H,12,13)/b8-6+/t9-/m1/s1
InChIKeySHZZUGFCIJQAGN-BNICOGTQSA-N
MW197.28 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate

tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate (PubChem CID 131241744) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
PubChem CID131241744
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
SMILESC=C[C@H](/C=C/C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-6-8-9(7-2)12-10(13)14-11(3,4)5/h6-9H,2H2,1,3-5H3,(H,12,13)/b8-6+/t9-/m1/s1
InChIKeySHZZUGFCIJQAGN-BNICOGTQSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11263760
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tert-Butyl cyclohex-3-enylcarbamate
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tert-butyl N-(2-methylbut-3-en-1-yl)carbamate
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tert-Butyl cyclohex-2-en-1-ylcarbamate
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1,1-Dimethylethyl N-((1S,2E)-4-hydroxy-1-methyl-2-buten-1-yl)carbamate
CID 11063470
tert-butyl N-(4-(methylamino)but-2-en-1-yl)carbamate
CID 131243568
tert-butyl 2-(aminomethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 146155143
ethyl N-[(E)-pent-2-enyl]carbamate
CID 14967598
tert-butyl N-(4-ethenylhexa-3,5-dienyl)carbamate
CID 134857643
tert-butyl N-(3-methylbut-3-en-2-yl)carbamate
CID 10726189

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate (CID 131241744) is tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate is C=C[C@H](/C=C/C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate?
The InChIKey is SHZZUGFCIJQAGN-BNICOGTQSA-N. The full InChI is InChI=1S/C11H19NO2/c1-6-8-9(7-2)12-10(13)14-11(3,4)5/h6-9H,2H2,1,3-5H3,(H,12,13)/b8-6+/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate?
tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate has a molecular weight of 197.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate is sourced from PubChem (CID 131241744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).