(E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

C18H32O5 — CID 5282861

IUPAC(E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
SMILESCCCCCC1OC1/C=C/C(CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O5/c1-2-3-7-11-16-17(22-16)14-13-15(23-21)10-8-5-4-6-9-12-18(19)20/h13-17,21H,2-12H2,1H3,(H,19,20)/b14-13+
InChIKeySZMWZFAMDRNPCL-BUHFOSPRSA-N
MW328.45 g/mol
LogP4.56
Rot. Bonds15

About (E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid

(E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid (PubChem CID 5282861) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid.

Molecular Properties

Compound Name(E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
PubChem CID5282861
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
SMILESCCCCCC1OC1/C=C/C(CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H32O5/c1-2-3-7-11-16-17(22-16)14-13-15(23-21)10-8-5-4-6-9-12-18(19)20/h13-17,21H,2-12H2,1H3,(H,19,20)/b14-13+
InChIKeySZMWZFAMDRNPCL-BUHFOSPRSA-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)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The IUPAC name of (E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid (CID 5282861) is (E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid.
What is the SMILES notation for (E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The canonical SMILES for (E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid is CCCCCC1OC1/C=C/C(CCCCCCCC(=O)O)OO.
What is the InChIKey of (E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The InChIKey is SZMWZFAMDRNPCL-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-7-11-16-17(22-16)14-13-15(23-21)10-8-5-4-6-9-12-18(19)20/h13-17,21H,2-12H2,1H3,(H,19,20)/b14-13+.
What are the key properties of (E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
(E)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-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)-9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid is sourced from PubChem (CID 5282861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).