[(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate

C8H13NO3 — CID 58805086

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

About [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate

[(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate (PubChem CID 58805086) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate
PubChem CID58805086
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name[(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate
SMILESC=C/C(=C/CO)COC(=O)NC
InChIInChI=1S/C8H13NO3/c1-3-7(4-5-10)6-12-8(11)9-2/h3-4,10H,1,5-6H2,2H3,(H,9,11)/b7-4-
InChIKeyXQJGOEKDVZEMTE-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,4E)-hexa-2,4-dienyl] N-(hydroxymethyl)carbamate
CID 54135853
[(Z)-2-ethenyl-4-hydroxybut-2-enyl] carbamate
CID 58805070
[(2E)-4-(carbamoyloxymethyl)penta-2,4-dienyl] N-methylcarbamate
CID 58805071
2-methylidenebut-3-enyl N-methylcarbamate
CID 58805082
[(E)-5-hydroxy-2-methylidenepent-3-enyl] N-propan-2-ylcarbamate
CID 58805083
[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate
CID 58805093
[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl] N-propan-2-ylcarbamate
CID 58805103
[(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-propan-2-ylcarbamate
CID 58805113
[(E)-5-carbamoyloxy-2-methylidenepent-3-enyl] N-methylcarbamate
CID 58805114
[(Z)-4-carbamoyloxy-2-ethenylbut-2-enyl] N-methylcarbamate
CID 58805119
[(2E)-4-(hydroxymethyl)penta-2,4-dienyl] N-methylcarbamate
CID 58805123
[(2Z)-3-(carbamoyloxymethyl)penta-2,4-dienyl] N-methylcarbamate
CID 58805124

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate?
The IUPAC name of [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate (CID 58805086) is [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate.
What is the SMILES notation for [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate?
The canonical SMILES for [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate is C=C/C(=C/CO)COC(=O)NC.
What is the InChIKey of [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate?
The InChIKey is XQJGOEKDVZEMTE-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-7(4-5-10)6-12-8(11)9-2/h3-4,10H,1,5-6H2,2H3,(H,9,11)/b7-4-.
What are the key properties of [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate?
[(Z)-2-ethenyl-4-hydroxybut-2-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 [(Z)-2-ethenyl-4-hydroxybut-2-enyl] N-methylcarbamate is sourced from PubChem (CID 58805086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).