4-hydroperoxy-4-methylpent-2-yne

C6H10O2 — CID 134830649

IUPAC4-hydroperoxy-4-methylpent-2-yne
SMILESCC#CC(C)(C)OO
InChIInChI=1S/C6H10O2/c1-4-5-6(2,3)8-7/h7H,1-3H3
InChIKeyKFCHHKWSFJSDRC-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.28
Rot. Bonds1

About 4-hydroperoxy-4-methylpent-2-yne

4-hydroperoxy-4-methylpent-2-yne (PubChem CID 134830649) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 4-hydroperoxy-4-methylpent-2-yne.

Molecular Properties

Compound Name4-hydroperoxy-4-methylpent-2-yne
PubChem CID134830649
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name4-hydroperoxy-4-methylpent-2-yne
SMILESCC#CC(C)(C)OO
InChIInChI=1S/C6H10O2/c1-4-5-6(2,3)8-7/h7H,1-3H3
InChIKeyKFCHHKWSFJSDRC-UHFFFAOYSA-N
XLogP1.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-4-methylpent-2-yne?
The IUPAC name of 4-hydroperoxy-4-methylpent-2-yne (CID 134830649) is 4-hydroperoxy-4-methylpent-2-yne.
What is the SMILES notation for 4-hydroperoxy-4-methylpent-2-yne?
The canonical SMILES for 4-hydroperoxy-4-methylpent-2-yne is CC#CC(C)(C)OO.
What is the InChIKey of 4-hydroperoxy-4-methylpent-2-yne?
The InChIKey is KFCHHKWSFJSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-4-5-6(2,3)8-7/h7H,1-3H3.
What are the key properties of 4-hydroperoxy-4-methylpent-2-yne?
4-hydroperoxy-4-methylpent-2-yne has a molecular weight of 114.14 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-4-methylpent-2-yne is sourced from PubChem (CID 134830649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).