[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate

C8H13NO3 — CID 58805123

IUPAC[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate
SMILESC=C(/C=C/COC(=O)NC)CO
InChIInChI=1S/C8H13NO3/c1-7(6-10)4-3-5-12-8(11)9-2/h3-4,10H,1,5-6H2,2H3,(H,9,11)/b4-3+
InChIKeyBDMOOPQASOJVNW-ONEGZZNKSA-N
MW171.20 g/mol
LogP0.45
Rot. Bonds4

About [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate

[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate (PubChem CID 58805123) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate.

Molecular Properties

Compound Name[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate
PubChem CID58805123
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate
SMILESC=C(/C=C/COC(=O)NC)CO
InChIInChI=1S/C8H13NO3/c1-7(6-10)4-3-5-12-8(11)9-2/h3-4,10H,1,5-6H2,2H3,(H,9,11)/b4-3+
InChIKeyBDMOOPQASOJVNW-ONEGZZNKSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate?
The IUPAC name of [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate (CID 58805123) is [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate.
What is the SMILES notation for [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate?
The canonical SMILES for [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate is C=C(/C=C/COC(=O)NC)CO.
What is the InChIKey of [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate?
The InChIKey is BDMOOPQASOJVNW-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(6-10)4-3-5-12-8(11)9-2/h3-4,10H,1,5-6H2,2H3,(H,9,11)/b4-3+.
What are the key properties of [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate?
[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate has a molecular weight of 171.20 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate is sourced from PubChem (CID 58805123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).