1-hydroperoxy-1-methoxyoct-1-ene

C9H18O3 — CID 87597358

IUPAC1-hydroperoxy-1-methoxyoct-1-ene
SMILESCCCCCCC=C(OC)OO
InChIInChI=1S/C9H18O3/c1-3-4-5-6-7-8-9(11-2)12-10/h8,10H,3-7H2,1-2H3
InChIKeyRTNLGUDXPCUJDJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.93
Rot. Bonds7

About 1-hydroperoxy-1-methoxyoct-1-ene

1-hydroperoxy-1-methoxyoct-1-ene (PubChem CID 87597358) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-hydroperoxy-1-methoxyoct-1-ene.

Molecular Properties

Compound Name1-hydroperoxy-1-methoxyoct-1-ene
PubChem CID87597358
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-hydroperoxy-1-methoxyoct-1-ene
SMILESCCCCCCC=C(OC)OO
InChIInChI=1S/C9H18O3/c1-3-4-5-6-7-8-9(11-2)12-10/h8,10H,3-7H2,1-2H3
InChIKeyRTNLGUDXPCUJDJ-UHFFFAOYSA-N
XLogP2.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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1-methoxyhept-1-en-1-ol
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(E)-4-methoxydec-4-ene
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methyl (E)-2-ethyldec-2-enoate
CID 25232141
(Z)-2-methoxypentadec-2-enoic acid
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undec-1-ene-1,1-diol
CID 87556705
(E)-2-[(E)-pentadec-2-en-2-yl]oxypentadec-2-ene
CID 90470665
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
1,1-dibromotridec-1-ene
CID 14681915
2-methylhenicos-2-ene;dihydrobromide
CID 175068359

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-1-methoxyoct-1-ene?
The IUPAC name of 1-hydroperoxy-1-methoxyoct-1-ene (CID 87597358) is 1-hydroperoxy-1-methoxyoct-1-ene.
What is the SMILES notation for 1-hydroperoxy-1-methoxyoct-1-ene?
The canonical SMILES for 1-hydroperoxy-1-methoxyoct-1-ene is CCCCCCC=C(OC)OO.
What is the InChIKey of 1-hydroperoxy-1-methoxyoct-1-ene?
The InChIKey is RTNLGUDXPCUJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-4-5-6-7-8-9(11-2)12-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-hydroperoxy-1-methoxyoct-1-ene?
1-hydroperoxy-1-methoxyoct-1-ene has a molecular weight of 174.24 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-methoxyoct-1-ene is sourced from PubChem (CID 87597358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).