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

C18H32O5 — CID 71375047

IUPAC9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
SMILESCCCCCC1OC1C=CC(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)
InChIKeySZMWZFAMDRNPCL-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.56
Rot. Bonds15

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

9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid (PubChem CID 71375047) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid.

Molecular Properties

Compound Name9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
PubChem CID71375047
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
SMILESCCCCCC1OC1C=CC(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)
InChIKeySZMWZFAMDRNPCL-UHFFFAOYSA-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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Related Compounds

7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 71311715
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid
CID 88844498
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
CID 135066312
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720

Frequently Asked Questions

What is the IUPAC name of 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The IUPAC name of 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid (CID 71375047) is 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid.
What is the SMILES notation for 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The canonical SMILES for 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid is CCCCCC1OC1C=CC(CCCCCCCC(=O)O)OO.
What is the InChIKey of 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
The InChIKey is SZMWZFAMDRNPCL-UHFFFAOYSA-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).
What are the key properties of 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid?
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 9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid is sourced from PubChem (CID 71375047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).