[3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate

C8H13NO3 — CID 58805128

IUPAC[3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate
SMILESC=C(CO)C(=C)COC(=O)NC
InChIInChI=1S/C8H13NO3/c1-6(4-10)7(2)5-12-8(11)9-3/h10H,1-2,4-5H2,3H3,(H,9,11)
InChIKeyLJPVAEGBHGPPFW-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.45
Rot. Bonds4

About [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate

[3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate (PubChem CID 58805128) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate
PubChem CID58805128
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate
SMILESC=C(CO)C(=C)COC(=O)NC
InChIInChI=1S/C8H13NO3/c1-6(4-10)7(2)5-12-8(11)9-3/h10H,1-2,4-5H2,3H3,(H,9,11)
InChIKeyLJPVAEGBHGPPFW-UHFFFAOYSA-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 [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate?
The IUPAC name of [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate (CID 58805128) is [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate.
What is the SMILES notation for [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate?
The canonical SMILES for [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate is C=C(CO)C(=C)COC(=O)NC.
What is the InChIKey of [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate?
The InChIKey is LJPVAEGBHGPPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(4-10)7(2)5-12-8(11)9-3/h10H,1-2,4-5H2,3H3,(H,9,11).
What are the key properties of [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate?
[3-(hydroxymethyl)-2-methylidenebut-3-enyl] 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 [3-(hydroxymethyl)-2-methylidenebut-3-enyl] N-methylcarbamate is sourced from PubChem (CID 58805128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).