tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate

C12H21NO2 — CID 159388814

IUPACtert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate
SMILESC=C/C=C(\CC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-8-10(7-2)9-13-11(14)15-12(3,4)5/h6,8H,1,7,9H2,2-5H3,(H,13,14)/b10-8+
InChIKeyLLVRDLSYVFGBER-CSKARUKUSA-N
MW211.30 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate

tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate (PubChem CID 159388814) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate
PubChem CID159388814
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate
SMILESC=C/C=C(\CC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-8-10(7-2)9-13-11(14)15-12(3,4)5/h6,8H,1,7,9H2,2-5H3,(H,13,14)/b10-8+
InChIKeyLLVRDLSYVFGBER-CSKARUKUSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2E)-2-ethylpenta-2,4-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate (CID 159388814) is tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate is C=C/C=C(\CC)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate?
The InChIKey is LLVRDLSYVFGBER-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-8-10(7-2)9-13-11(14)15-12(3,4)5/h6,8H,1,7,9H2,2-5H3,(H,13,14)/b10-8+.
What are the key properties of tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate?
tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate has a molecular weight of 211.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E)-2-ethylpenta-2,4-dienyl]carbamate is sourced from PubChem (CID 159388814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).