4-(hexylamino)-2-methylidene-4-oxobutanoic acid

C11H19NO3 — CID 71428965

IUPAC4-(hexylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)NCCCCCC)C(=O)O
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-7-12-10(13)8-9(2)11(14)15/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyNZRDHYDNJNPKOU-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds8

About 4-(hexylamino)-2-methylidene-4-oxobutanoic acid

4-(hexylamino)-2-methylidene-4-oxobutanoic acid (PubChem CID 71428965) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(hexylamino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(hexylamino)-2-methylidene-4-oxobutanoic acid
PubChem CID71428965
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(hexylamino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)NCCCCCC)C(=O)O
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-7-12-10(13)8-9(2)11(14)15/h2-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyNZRDHYDNJNPKOU-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hexylamino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(hexylamino)-2-methylidene-4-oxobutanoic acid (CID 71428965) is 4-(hexylamino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(hexylamino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(hexylamino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)NCCCCCC)C(=O)O.
What is the InChIKey of 4-(hexylamino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is NZRDHYDNJNPKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-5-6-7-12-10(13)8-9(2)11(14)15/h2-8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-(hexylamino)-2-methylidene-4-oxobutanoic acid?
4-(hexylamino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 71428965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).