2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate

C7H15NO3 — CID 174614742

IUPAC2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate
SMILESCCCCC(=C=O)C(N)O.O
InChIInChI=1S/C7H13NO2.H2O/c1-2-3-4-6(5-9)7(8)10;/h7,10H,2-4,8H2,1H3;1H2
InChIKeyKZUJRVHHOJOBJJ-UHFFFAOYSA-N
MW161.20 g/mol
LogP-0.61
Rot. Bonds4

About 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate

2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate (PubChem CID 174614742) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate.

Molecular Properties

Compound Name2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate
PubChem CID174614742
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate
SMILESCCCCC(=C=O)C(N)O.O
InChIInChI=1S/C7H13NO2.H2O/c1-2-3-4-6(5-9)7(8)10;/h7,10H,2-4,8H2,1H3;1H2
InChIKeyKZUJRVHHOJOBJJ-UHFFFAOYSA-N
XLogP-0.61
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate?
The IUPAC name of 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate (CID 174614742) is 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate.
What is the SMILES notation for 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate?
The canonical SMILES for 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate is CCCCC(=C=O)C(N)O.O.
What is the InChIKey of 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate?
The InChIKey is KZUJRVHHOJOBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.H2O/c1-2-3-4-6(5-9)7(8)10;/h7,10H,2-4,8H2,1H3;1H2.
What are the key properties of 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate?
2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate has a molecular weight of 161.20 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(hydroxy)methyl]hex-1-en-1-one;hydrate is sourced from PubChem (CID 174614742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).