[(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate

C8H13NO3 — CID 54135853

IUPAC[(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate
SMILESC/C=C/C=C/COC(=O)NCO
InChIInChI=1S/C8H13NO3/c1-2-3-4-5-6-12-8(11)9-7-10/h2-5,10H,6-7H2,1H3,(H,9,11)/b3-2+,5-4+
InChIKeyNXQGERXIYHYAIO-MQQKCMAXSA-N
MW171.20 g/mol
LogP0.79
Rot. Bonds4

About [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate

[(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate (PubChem CID 54135853) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate.

Molecular Properties

Compound Name[(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate
PubChem CID54135853
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate
SMILESC/C=C/C=C/COC(=O)NCO
InChIInChI=1S/C8H13NO3/c1-2-3-4-5-6-12-8(11)9-7-10/h2-5,10H,6-7H2,1H3,(H,9,11)/b3-2+,5-4+
InChIKeyNXQGERXIYHYAIO-MQQKCMAXSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate?
The IUPAC name of [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate (CID 54135853) is [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate.
What is the SMILES notation for [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate?
The canonical SMILES for [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate is C/C=C/C=C/COC(=O)NCO.
What is the InChIKey of [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate?
The InChIKey is NXQGERXIYHYAIO-MQQKCMAXSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-4-5-6-12-8(11)9-7-10/h2-5,10H,6-7H2,1H3,(H,9,11)/b3-2+,5-4+.
What are the key properties of [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate?
[(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate has a molecular weight of 171.20 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate is sourced from PubChem (CID 54135853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).