tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate

C15H25NO3 — CID 153377818

IUPACtert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate
SMILESC=C/C(C)=C(/OCCNC(=O)OC(C)(C)C)C(=C)C
InChIInChI=1S/C15H25NO3/c1-8-12(4)13(11(2)3)18-10-9-16-14(17)19-15(5,6)7/h8H,1-2,9-10H2,3-7H3,(H,16,17)/b13-12+
InChIKeyRFFSKARZRNVNMT-OUKQBFOZSA-N
MW267.37 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate

tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate (PubChem CID 153377818) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate
PubChem CID153377818
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate
SMILESC=C/C(C)=C(/OCCNC(=O)OC(C)(C)C)C(=C)C
InChIInChI=1S/C15H25NO3/c1-8-12(4)13(11(2)3)18-10-9-16-14(17)19-15(5,6)7/h8H,1-2,9-10H2,3-7H3,(H,16,17)/b13-12+
InChIKeyRFFSKARZRNVNMT-OUKQBFOZSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate (CID 153377818) is tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate is C=C/C(C)=C(/OCCNC(=O)OC(C)(C)C)C(=C)C.
What is the InChIKey of tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate?
The InChIKey is RFFSKARZRNVNMT-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H25NO3/c1-8-12(4)13(11(2)3)18-10-9-16-14(17)19-15(5,6)7/h8H,1-2,9-10H2,3-7H3,(H,16,17)/b13-12+.
What are the key properties of tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate?
tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate has a molecular weight of 267.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate is sourced from PubChem (CID 153377818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).