6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid

C10H15NO4 — CID 87113608

IUPAC6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid
SMILESC=CC(=O)NC=C(CCCCO)C(=O)O
InChIInChI=1S/C10H15NO4/c1-2-9(13)11-7-8(10(14)15)5-3-4-6-12/h2,7,12H,1,3-6H2,(H,11,13)(H,14,15)
InChIKeyJELFVNOQYPJSSD-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.42
Rot. Bonds7

About 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid

6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid (PubChem CID 87113608) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid.

Molecular Properties

Compound Name6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid
PubChem CID87113608
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid
SMILESC=CC(=O)NC=C(CCCCO)C(=O)O
InChIInChI=1S/C10H15NO4/c1-2-9(13)11-7-8(10(14)15)5-3-4-6-12/h2,7,12H,1,3-6H2,(H,11,13)(H,14,15)
InChIKeyJELFVNOQYPJSSD-UHFFFAOYSA-N
XLogP0.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid?
The IUPAC name of 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid (CID 87113608) is 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid.
What is the SMILES notation for 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid?
The canonical SMILES for 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid is C=CC(=O)NC=C(CCCCO)C(=O)O.
What is the InChIKey of 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid?
The InChIKey is JELFVNOQYPJSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-9(13)11-7-8(10(14)15)5-3-4-6-12/h2,7,12H,1,3-6H2,(H,11,13)(H,14,15).
What are the key properties of 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid?
6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(prop-2-enoylamino)methylidene]hexanoic acid is sourced from PubChem (CID 87113608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).