(E)-3-hydroperoxy-5-methyloct-4-ene

C9H18O2 — CID 15041468

IUPAC(E)-3-hydroperoxy-5-methyloct-4-ene
SMILESCCC/C(C)=C/C(CC)OO
InChIInChI=1S/C9H18O2/c1-4-6-8(3)7-9(5-2)11-10/h7,9-10H,4-6H2,1-3H3/b8-7+
InChIKeyDRCOJBRHZLRAFE-BQYQJAHWSA-N
MW158.24 g/mol
LogP3.00
Rot. Bonds5

About (E)-3-hydroperoxy-5-methyloct-4-ene

(E)-3-hydroperoxy-5-methyloct-4-ene (PubChem CID 15041468) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (E)-3-hydroperoxy-5-methyloct-4-ene.

Molecular Properties

Compound Name(E)-3-hydroperoxy-5-methyloct-4-ene
PubChem CID15041468
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(E)-3-hydroperoxy-5-methyloct-4-ene
SMILESCCC/C(C)=C/C(CC)OO
InChIInChI=1S/C9H18O2/c1-4-6-8(3)7-9(5-2)11-10/h7,9-10H,4-6H2,1-3H3/b8-7+
InChIKeyDRCOJBRHZLRAFE-BQYQJAHWSA-N
XLogP3.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroperoxy-5-methyloct-4-ene?
The IUPAC name of (E)-3-hydroperoxy-5-methyloct-4-ene (CID 15041468) is (E)-3-hydroperoxy-5-methyloct-4-ene.
What is the SMILES notation for (E)-3-hydroperoxy-5-methyloct-4-ene?
The canonical SMILES for (E)-3-hydroperoxy-5-methyloct-4-ene is CCC/C(C)=C/C(CC)OO.
What is the InChIKey of (E)-3-hydroperoxy-5-methyloct-4-ene?
The InChIKey is DRCOJBRHZLRAFE-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-8(3)7-9(5-2)11-10/h7,9-10H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-3-hydroperoxy-5-methyloct-4-ene?
(E)-3-hydroperoxy-5-methyloct-4-ene has a molecular weight of 158.24 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroperoxy-5-methyloct-4-ene is sourced from PubChem (CID 15041468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).