2-(4-hydroperoxy-4-iminobutyl)undecanoic acid

C15H29NO4 — CID 87123952

IUPAC2-(4-hydroperoxy-4-iminobutyl)undecanoic acid
SMILES[H]/N=C(/CCCC(CCCCCCCCC)C(=O)O)OO
InChIInChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-10-13(15(17)18)11-9-12-14(16)20-19/h13,16,19H,2-12H2,1H3,(H,17,18)/b16-14-
InChIKeyJYGJIYTXZWOPFQ-PEZBUJJGSA-N
MW287.40 g/mol
LogP4.47
Rot. Bonds13

About 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid

2-(4-hydroperoxy-4-iminobutyl)undecanoic acid (PubChem CID 87123952) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid.

Molecular Properties

Compound Name2-(4-hydroperoxy-4-iminobutyl)undecanoic acid
PubChem CID87123952
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name2-(4-hydroperoxy-4-iminobutyl)undecanoic acid
SMILES[H]/N=C(/CCCC(CCCCCCCCC)C(=O)O)OO
InChIInChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-10-13(15(17)18)11-9-12-14(16)20-19/h13,16,19H,2-12H2,1H3,(H,17,18)/b16-14-
InChIKeyJYGJIYTXZWOPFQ-PEZBUJJGSA-N
XLogP4.47
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid?
The IUPAC name of 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid (CID 87123952) is 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid.
What is the SMILES notation for 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid?
The canonical SMILES for 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid is [H]/N=C(/CCCC(CCCCCCCCC)C(=O)O)OO.
What is the InChIKey of 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid?
The InChIKey is JYGJIYTXZWOPFQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-10-13(15(17)18)11-9-12-14(16)20-19/h13,16,19H,2-12H2,1H3,(H,17,18)/b16-14-.
What are the key properties of 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid?
2-(4-hydroperoxy-4-iminobutyl)undecanoic acid has a molecular weight of 287.40 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroperoxy-4-iminobutyl)undecanoic acid is sourced from PubChem (CID 87123952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).