tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen

C14H27NO4 — CID 145264017

IUPACtert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen
SMILESC=C(OCCC)C(=C)OCCNC(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C14H25NO4.H2/c1-7-9-17-11(2)12(3)18-10-8-15-13(16)19-14(4,5)6;/h2-3,7-10H2,1,4-6H3,(H,15,16);1H
InChIKeyOEZNWFYNRWHQIM-UHFFFAOYSA-N
MW273.37 g/mol
LogP3.23
Rot. Bonds8

About tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen

tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen (PubChem CID 145264017) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen
PubChem CID145264017
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen
SMILESC=C(OCCC)C(=C)OCCNC(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C14H25NO4.H2/c1-7-9-17-11(2)12(3)18-10-8-15-13(16)19-14(4,5)6;/h2-3,7-10H2,1,4-6H3,(H,15,16);1H
InChIKeyOEZNWFYNRWHQIM-UHFFFAOYSA-N
XLogP3.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen 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-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen (CID 145264017) is tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen is C=C(OCCC)C(=C)OCCNC(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen?
The InChIKey is OEZNWFYNRWHQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4.H2/c1-7-9-17-11(2)12(3)18-10-8-15-13(16)19-14(4,5)6;/h2-3,7-10H2,1,4-6H3,(H,15,16);1H.
What are the key properties of tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen?
tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen has a molecular weight of 273.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-propoxybuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen is sourced from PubChem (CID 145264017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).