1-hydroperoxy-6-methylheptane

C8H18O2 — CID 87470675

IUPAC1-hydroperoxy-6-methylheptane
SMILESCC(C)CCCCCOO
InChIInChI=1S/C8H18O2/c1-8(2)6-4-3-5-7-10-9/h8-9H,3-7H2,1-2H3
InChIKeyLTSFJKSLJFUCFW-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.69
Rot. Bonds6

About 1-hydroperoxy-6-methylheptane

1-hydroperoxy-6-methylheptane (PubChem CID 87470675) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 1-hydroperoxy-6-methylheptane.

Molecular Properties

Compound Name1-hydroperoxy-6-methylheptane
PubChem CID87470675
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name1-hydroperoxy-6-methylheptane
SMILESCC(C)CCCCCOO
InChIInChI=1S/C8H18O2/c1-8(2)6-4-3-5-7-10-9/h8-9H,3-7H2,1-2H3
InChIKeyLTSFJKSLJFUCFW-UHFFFAOYSA-N
XLogP2.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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CID 150695983
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bis(8-methylnonyl) carbonate
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bis(14-methylpentadecyl) oxalate
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CID 91042875
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
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CID 175375850

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-6-methylheptane?
The IUPAC name of 1-hydroperoxy-6-methylheptane (CID 87470675) is 1-hydroperoxy-6-methylheptane.
What is the SMILES notation for 1-hydroperoxy-6-methylheptane?
The canonical SMILES for 1-hydroperoxy-6-methylheptane is CC(C)CCCCCOO.
What is the InChIKey of 1-hydroperoxy-6-methylheptane?
The InChIKey is LTSFJKSLJFUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-8(2)6-4-3-5-7-10-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-hydroperoxy-6-methylheptane?
1-hydroperoxy-6-methylheptane has a molecular weight of 146.23 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-6-methylheptane is sourced from PubChem (CID 87470675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).