(E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

C18H32O5 — CID 5282862

IUPAC(E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
SMILESCCCCCC1OC1C(/C=C/CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O5/c1-2-3-9-12-15-18(22-15)16(23-21)13-10-7-5-4-6-8-11-14-17(19)20/h10,13,15-16,18,21H,2-9,11-12,14H2,1H3,(H,19,20)/b13-10+
InChIKeyLSLYTZURYMOJBX-JLHYYAGUSA-N
MW328.45 g/mol
LogP4.56
Rot. Bonds15

About (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

(E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid (PubChem CID 5282862) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid.

Molecular Properties

Compound Name(E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
PubChem CID5282862
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
SMILESCCCCCC1OC1C(/C=C/CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O5/c1-2-3-9-12-15-18(22-15)16(23-21)13-10-7-5-4-6-8-11-14-17(19)20/h10,13,15-16,18,21H,2-9,11-12,14H2,1H3,(H,19,20)/b13-10+
InChIKeyLSLYTZURYMOJBX-JLHYYAGUSA-N
XLogP4.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The IUPAC name of (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid (CID 5282862) is (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid.
What is the SMILES notation for (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The canonical SMILES for (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid is CCCCCC1OC1C(/C=C/CCCCCCCC(=O)O)OO.
What is the InChIKey of (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
The InChIKey is LSLYTZURYMOJBX-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-9-12-15-18(22-15)16(23-21)13-10-7-5-4-6-8-11-14-17(19)20/h10,13,15-16,18,21H,2-9,11-12,14H2,1H3,(H,19,20)/b13-10+.
What are the key properties of (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid?
(E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid has a molecular weight of 328.45 g/mol, XLogP of 4.56, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid is sourced from PubChem (CID 5282862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).