(2E)-2-hexoxyiminopropanoic acid

C9H17NO3 — CID 13040995

IUPAC(2E)-2-hexoxyiminopropanoic acid
SMILESCCCCCCO/N=C(\C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-7-13-10-8(2)9(11)12/h3-7H2,1-2H3,(H,11,12)/b10-8+
InChIKeyRCEWIDZTXSWHHQ-CSKARUKUSA-N
MW187.24 g/mol
LogP2.04
Rot. Bonds7

About (2E)-2-hexoxyiminopropanoic acid

(2E)-2-hexoxyiminopropanoic acid (PubChem CID 13040995) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2E)-2-hexoxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-hexoxyiminopropanoic acid
PubChem CID13040995
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2E)-2-hexoxyiminopropanoic acid
SMILESCCCCCCO/N=C(\C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-5-6-7-13-10-8(2)9(11)12/h3-7H2,1-2H3,(H,11,12)/b10-8+
InChIKeyRCEWIDZTXSWHHQ-CSKARUKUSA-N
XLogP2.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-hexoxyiminopropanoic acid?
The IUPAC name of (2E)-2-hexoxyiminopropanoic acid (CID 13040995) is (2E)-2-hexoxyiminopropanoic acid.
What is the SMILES notation for (2E)-2-hexoxyiminopropanoic acid?
The canonical SMILES for (2E)-2-hexoxyiminopropanoic acid is CCCCCCO/N=C(\C)C(=O)O.
What is the InChIKey of (2E)-2-hexoxyiminopropanoic acid?
The InChIKey is RCEWIDZTXSWHHQ-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-5-6-7-13-10-8(2)9(11)12/h3-7H2,1-2H3,(H,11,12)/b10-8+.
What are the key properties of (2E)-2-hexoxyiminopropanoic acid?
(2E)-2-hexoxyiminopropanoic acid has a molecular weight of 187.24 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hexoxyiminopropanoic acid is sourced from PubChem (CID 13040995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).