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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Related Compounds

CID 14395680
CID 14395680
CID 134857643
CID 134857643
CID 155934190
CID 155934190
CID 139397655
CID 139397655
CID 143184533
CID 143184533
CID 173130105
CID 173130105
CID 12178039
CID 12178039
CID 45092400
CID 45092400
CID 131241744
CID 131241744
CID 134926324
CID 134926324
CID 135038852
CID 135038852
CID 135038890
CID 135038890

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).