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

C10H17NO3 — CID 58805107

IUPAC[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate
SMILESC=C(/C=C/COC(=O)NC(C)C)CO
InChIInChI=1S/C10H17NO3/c1-8(2)11-10(13)14-6-4-5-9(3)7-12/h4-5,8,12H,3,6-7H2,1-2H3,(H,11,13)/b5-4+
InChIKeyXZNGXPDYCZCNBK-SNAWJCMRSA-N
MW199.25 g/mol
LogP1.23
Rot. Bonds5

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

[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate (PubChem CID 58805107) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate
PubChem CID58805107
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate
SMILESC=C(/C=C/COC(=O)NC(C)C)CO
InChIInChI=1S/C10H17NO3/c1-8(2)11-10(13)14-6-4-5-9(3)7-12/h4-5,8,12H,3,6-7H2,1-2H3,(H,11,13)/b5-4+
InChIKeyXZNGXPDYCZCNBK-SNAWJCMRSA-N
XLogP1.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.23
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-propan-2-ylcarbamate?
The IUPAC name of [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate (CID 58805107) is [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate is C=C(/C=C/COC(=O)NC(C)C)CO.
What is the InChIKey of [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate?
The InChIKey is XZNGXPDYCZCNBK-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(2)11-10(13)14-6-4-5-9(3)7-12/h4-5,8,12H,3,6-7H2,1-2H3,(H,11,13)/b5-4+.
What are the key properties of [(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate?
[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate has a molecular weight of 199.25 g/mol, XLogP of 1.23, 5 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-propan-2-ylcarbamate is sourced from PubChem (CID 58805107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).