1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid

C8H13NO3 — CID 122420647

IUPAC1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid
SMILESC=CCC(O)N(CC=C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5-7(10)9(6-4-2)8(11)12/h3-4,7,10H,1-2,5-6H2,(H,11,12)
InChIKeyJUYQNPSJHWGIQN-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.05
Rot. Bonds5

About 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid

1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid (PubChem CID 122420647) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid.

Molecular Properties

Compound Name1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid
PubChem CID122420647
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid
SMILESC=CCC(O)N(CC=C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-5-7(10)9(6-4-2)8(11)12/h3-4,7,10H,1-2,5-6H2,(H,11,12)
InChIKeyJUYQNPSJHWGIQN-UHFFFAOYSA-N
XLogP1.05
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid?
The IUPAC name of 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid (CID 122420647) is 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid.
What is the SMILES notation for 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid?
The canonical SMILES for 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid is C=CCC(O)N(CC=C)C(=O)O.
What is the InChIKey of 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid?
The InChIKey is JUYQNPSJHWGIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-7(10)9(6-4-2)8(11)12/h3-4,7,10H,1-2,5-6H2,(H,11,12).
What are the key properties of 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid?
1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid has a molecular weight of 171.20 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybut-3-enyl(prop-2-enyl)carbamic acid is sourced from PubChem (CID 122420647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).