3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate

C10H19NO4 — CID 174940543

IUPAC3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate
SMILESCCCCCNC(C(=O)O)C(C)=C=O.O
InChIInChI=1S/C10H17NO3.H2O/c1-3-4-5-6-11-9(10(13)14)8(2)7-12;/h9,11H,3-6H2,1-2H3,(H,13,14);1H2
InChIKeyXDHSIVCUQTXVPY-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.17
Rot. Bonds7

About 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate

3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate (PubChem CID 174940543) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate.

Molecular Properties

Compound Name3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate
PubChem CID174940543
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate
SMILESCCCCCNC(C(=O)O)C(C)=C=O.O
InChIInChI=1S/C10H17NO3.H2O/c1-3-4-5-6-11-9(10(13)14)8(2)7-12;/h9,11H,3-6H2,1-2H3,(H,13,14);1H2
InChIKeyXDHSIVCUQTXVPY-UHFFFAOYSA-N
XLogP0.17
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate?
The IUPAC name of 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate (CID 174940543) is 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate.
What is the SMILES notation for 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate?
The canonical SMILES for 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate is CCCCCNC(C(=O)O)C(C)=C=O.O.
What is the InChIKey of 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate?
The InChIKey is XDHSIVCUQTXVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3.H2O/c1-3-4-5-6-11-9(10(13)14)8(2)7-12;/h9,11H,3-6H2,1-2H3,(H,13,14);1H2.
What are the key properties of 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate?
3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate has a molecular weight of 217.26 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-2-(pentylamino)but-3-enoic acid;hydrate is sourced from PubChem (CID 174940543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).