[(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid

C7H13NO3 — CID 90034633

IUPAC[(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid
SMILESC/C(=C\CN(C)C(=O)O)CO
InChIInChI=1S/C7H13NO3/c1-6(5-9)3-4-8(2)7(10)11/h3,9H,4-5H2,1-2H3,(H,10,11)/b6-3+
InChIKeyJQSNIHBJTMFYFV-ZZXKWVIFSA-N
MW159.19 g/mol
LogP0.53
Rot. Bonds3

About [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid

[(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid (PubChem CID 90034633) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid
PubChem CID90034633
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name[(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid
SMILESC/C(=C\CN(C)C(=O)O)CO
InChIInChI=1S/C7H13NO3/c1-6(5-9)3-4-8(2)7(10)11/h3,9H,4-5H2,1-2H3,(H,10,11)/b6-3+
InChIKeyJQSNIHBJTMFYFV-ZZXKWVIFSA-N
XLogP0.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid?
The IUPAC name of [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid (CID 90034633) is [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid.
What is the SMILES notation for [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid?
The canonical SMILES for [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid is C/C(=C\CN(C)C(=O)O)CO.
What is the InChIKey of [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid?
The InChIKey is JQSNIHBJTMFYFV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(5-9)3-4-8(2)7(10)11/h3,9H,4-5H2,1-2H3,(H,10,11)/b6-3+.
What are the key properties of [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid?
[(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid has a molecular weight of 159.19 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-3-methylbut-2-enyl]-methylcarbamic acid is sourced from PubChem (CID 90034633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).