[(E)-2-carbamoylhex-1-enyl] hydrogen sulfate

C7H13NO5S — CID 141051194

IUPAC[(E)-2-carbamoylhex-1-enyl] hydrogen sulfate
SMILESCCCC/C(=C\OS(=O)(=O)O)C(N)=O
InChIInChI=1S/C7H13NO5S/c1-2-3-4-6(7(8)9)5-13-14(10,11)12/h5H,2-4H2,1H3,(H2,8,9)(H,10,11,12)/b6-5+
InChIKeyDRJITJWAGAHLQK-AATRIKPKSA-N
MW223.25 g/mol
LogP0.37
Rot. Bonds6

About [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate

[(E)-2-carbamoylhex-1-enyl] hydrogen sulfate (PubChem CID 141051194) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-2-carbamoylhex-1-enyl] hydrogen sulfate
PubChem CID141051194
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name[(E)-2-carbamoylhex-1-enyl] hydrogen sulfate
SMILESCCCC/C(=C\OS(=O)(=O)O)C(N)=O
InChIInChI=1S/C7H13NO5S/c1-2-3-4-6(7(8)9)5-13-14(10,11)12/h5H,2-4H2,1H3,(H2,8,9)(H,10,11,12)/b6-5+
InChIKeyDRJITJWAGAHLQK-AATRIKPKSA-N
XLogP0.37
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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(2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
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2-octadecylbut-2-enediamide
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(Z)-2-tetradecylbut-2-enediamide
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2-dodecylpentadec-2-enamide
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3-hydroxyhept-2-enamide
CID 148738032
CID 172857551
CID 172857551
acetamide;pentanamide
CID 158041283
2-hexylidenehexanediamide
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1-(2-aminohex-1-enoxy)hex-1-en-2-amine
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Frequently Asked Questions

What is the IUPAC name of [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate?
The IUPAC name of [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate (CID 141051194) is [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate is CCCC/C(=C\OS(=O)(=O)O)C(N)=O.
What is the InChIKey of [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate?
The InChIKey is DRJITJWAGAHLQK-AATRIKPKSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-2-3-4-6(7(8)9)5-13-14(10,11)12/h5H,2-4H2,1H3,(H2,8,9)(H,10,11,12)/b6-5+.
What are the key properties of [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate?
[(E)-2-carbamoylhex-1-enyl] hydrogen sulfate has a molecular weight of 223.25 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-carbamoylhex-1-enyl] hydrogen sulfate is sourced from PubChem (CID 141051194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).