tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate

C11H19NO3 — CID 121226779

IUPACtert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate
SMILESC=C/C=C/C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h5-7,9,13H,1,8H2,2-4H3,(H,12,14)/b7-6+
InChIKeyVAVQHVCHKIAWFQ-VOTSOKGWSA-N
MW213.28 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate

tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate (PubChem CID 121226779) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate
PubChem CID121226779
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate
SMILESC=C/C=C/C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h5-7,9,13H,1,8H2,2-4H3,(H,12,14)/b7-6+
InChIKeyVAVQHVCHKIAWFQ-VOTSOKGWSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate (CID 121226779) is tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate is C=C/C=C/C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate?
The InChIKey is VAVQHVCHKIAWFQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h5-7,9,13H,1,8H2,2-4H3,(H,12,14)/b7-6+.
What are the key properties of tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate?
tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate has a molecular weight of 213.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3E)-1-hydroxyhexa-3,5-dien-2-yl]carbamate is sourced from PubChem (CID 121226779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).