[(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate

C12H21NO2 — CID 13436535

IUPAC[(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate
SMILESC/C=C/C=C/OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-8-9-15-12(14)13(10(2)3)11(4)5/h6-11H,1-5H3/b7-6+,9-8+
InChIKeyJOWJUSUFBDRZHU-BLHCBFLLSA-N
MW211.31 g/mol
LogP3.33
Rot. Bonds4

About [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate

[(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate (PubChem CID 13436535) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate
PubChem CID13436535
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name[(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate
SMILESC/C=C/C=C/OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-8-9-15-12(14)13(10(2)3)11(4)5/h6-11H,1-5H3/b7-6+,9-8+
InChIKeyJOWJUSUFBDRZHU-BLHCBFLLSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate (CID 13436535) is [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate is C/C=C/C=C/OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is JOWJUSUFBDRZHU-BLHCBFLLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-7-8-9-15-12(14)13(10(2)3)11(4)5/h6-11H,1-5H3/b7-6+,9-8+.
What are the key properties of [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate?
[(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 211.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-penta-1,3-dienyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 13436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).