tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane

C19H35NO3 — CID 142525741

IUPACtert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane
SMILESC=C/C(C)=C(\C=C)C(CN(C)C(=O)OC(C)(C)C)OC.CCC
InChIInChI=1S/C16H27NO3.C3H8/c1-9-12(3)13(10-2)14(19-8)11-17(7)15(18)20-16(4,5)6;1-3-2/h9-10,14H,1-2,11H2,3-8H3;3H2,1-2H3/b13-12+;
InChIKeyUTVRXUGBIAJXIK-UEIGIMKUSA-N
MW325.49 g/mol
LogP4.97
Rot. Bonds6

About tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane

tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane (PubChem CID 142525741) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane.

Molecular Properties

Compound Nametert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane
PubChem CID142525741
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nametert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane
SMILESC=C/C(C)=C(\C=C)C(CN(C)C(=O)OC(C)(C)C)OC.CCC
InChIInChI=1S/C16H27NO3.C3H8/c1-9-12(3)13(10-2)14(19-8)11-17(7)15(18)20-16(4,5)6;1-3-2/h9-10,14H,1-2,11H2,3-8H3;3H2,1-2H3/b13-12+;
InChIKeyUTVRXUGBIAJXIK-UEIGIMKUSA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane?
The IUPAC name of tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane (CID 142525741) is tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane.
What is the SMILES notation for tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane?
The canonical SMILES for tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane is C=C/C(C)=C(\C=C)C(CN(C)C(=O)OC(C)(C)C)OC.CCC.
What is the InChIKey of tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane?
The InChIKey is UTVRXUGBIAJXIK-UEIGIMKUSA-N. The full InChI is InChI=1S/C16H27NO3.C3H8/c1-9-12(3)13(10-2)14(19-8)11-17(7)15(18)20-16(4,5)6;1-3-2/h9-10,14H,1-2,11H2,3-8H3;3H2,1-2H3/b13-12+;.
What are the key properties of tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane?
tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane has a molecular weight of 325.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3E)-3-ethenyl-2-methoxy-4-methylhexa-3,5-dienyl]-N-methylcarbamate;propane is sourced from PubChem (CID 142525741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).