[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate

C8H13NO3 — CID 58805093

IUPAC[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate
SMILESC=C/C(=C/COC(=O)NC)CO
InChIInChI=1S/C8H13NO3/c1-3-7(6-10)4-5-12-8(11)9-2/h3-4,10H,1,5-6H2,2H3,(H,9,11)/b7-4-
InChIKeyYYFJHOWGKFDYHH-DAXSKMNVSA-N
MW171.20 g/mol
LogP0.45
Rot. Bonds4

About [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate

[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate (PubChem CID 58805093) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate.

Molecular Properties

Compound Name[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate
PubChem CID58805093
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate
SMILESC=C/C(=C/COC(=O)NC)CO
InChIInChI=1S/C8H13NO3/c1-3-7(6-10)4-5-12-8(11)9-2/h3-4,10H,1,5-6H2,2H3,(H,9,11)/b7-4-
InChIKeyYYFJHOWGKFDYHH-DAXSKMNVSA-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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Related Compounds

[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
2-sulfanylideneethyl N-methylcarbamate
CID 22381418
ethyl N-methylcarbamate;formaldehyde
CID 160650405
[2-(methylamino)-2-oxoethyl] prop-2-enoate
CID 141279925
but-3-enyl N-methylcarbamate;hept-1-ene
CID 157391424
iodomethyl N-methylcarbamate
CID 88927146
2-hydroxyacetic acid;N-methylprop-2-enamide
CID 87472265
[(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-propan-2-ylcarbamate
CID 58805113
[(Z,2E)-2-prop-2-enylidenehex-3-enyl] N-methylcarbamate
CID 143244884
ethene;(E)-2-ethenylbut-2-en-1-ol
CID 142149332
2,2-bis(hydroxymethyl)butyl N-methylcarbamate
CID 87800548
2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate?
The IUPAC name of [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate (CID 58805093) is [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate.
What is the SMILES notation for [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate?
The canonical SMILES for [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate is C=C/C(=C/COC(=O)NC)CO.
What is the InChIKey of [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate?
The InChIKey is YYFJHOWGKFDYHH-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-7(6-10)4-5-12-8(11)9-2/h3-4,10H,1,5-6H2,2H3,(H,9,11)/b7-4-.
What are the key properties of [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate?
[(2Z)-3-(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 [(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate is sourced from PubChem (CID 58805093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).