tert-butyl N-hexa-1,5-dien-3-ylcarbamate

C11H19NO2 — CID 45091895

IUPACtert-butyl N-hexa-1,5-dien-3-ylcarbamate
SMILESC=CCC(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/h6-7,9H,1-2,8H2,3-5H3,(H,12,13)
InChIKeyXBHZTCUXADCIBI-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl N-hexa-1,5-dien-3-ylcarbamate

tert-butyl N-hexa-1,5-dien-3-ylcarbamate (PubChem CID 45091895) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl N-hexa-1,5-dien-3-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-hexa-1,5-dien-3-ylcarbamate
PubChem CID45091895
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl N-hexa-1,5-dien-3-ylcarbamate
SMILESC=CCC(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/h6-7,9H,1-2,8H2,3-5H3,(H,12,13)
InChIKeyXBHZTCUXADCIBI-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hexa-1,5-dien-3-ylcarbamate?
The IUPAC name of tert-butyl N-hexa-1,5-dien-3-ylcarbamate (CID 45091895) is tert-butyl N-hexa-1,5-dien-3-ylcarbamate.
What is the SMILES notation for tert-butyl N-hexa-1,5-dien-3-ylcarbamate?
The canonical SMILES for tert-butyl N-hexa-1,5-dien-3-ylcarbamate is C=CCC(C=C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-hexa-1,5-dien-3-ylcarbamate?
The InChIKey is XBHZTCUXADCIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-6-8-9(7-2)12-10(13)14-11(3,4)5/h6-7,9H,1-2,8H2,3-5H3,(H,12,13).
What are the key properties of tert-butyl N-hexa-1,5-dien-3-ylcarbamate?
tert-butyl N-hexa-1,5-dien-3-ylcarbamate has a molecular weight of 197.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hexa-1,5-dien-3-ylcarbamate is sourced from PubChem (CID 45091895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).