1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten

C9H18O3W2 — CID 59877429

IUPAC1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten
SMILESC/C=C(/C)COOCC(O)CC.[W].[W]
InChIInChI=1S/C9H18O3.2W/c1-4-8(3)6-11-12-7-9(10)5-2;;/h4,9-10H,5-7H2,1-3H3;;/b8-4-;;
InChIKeySNWMEQIJAFUXLD-QSELPZCXSA-N
MW541.92 g/mol
LogP1.67
Rot. Bonds6

About 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten

1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten (PubChem CID 59877429) has the molecular formula C9H18O3W2 and a molecular weight of 541.92 g/mol. Its IUPAC name is 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten.

Molecular Properties

Compound Name1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten
PubChem CID59877429
Molecular FormulaC9H18O3W2
Molecular Weight541.92 g/mol
Exact Mass542.03
IUPAC Name1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten
SMILESC/C=C(/C)COOCC(O)CC.[W].[W]
InChIInChI=1S/C9H18O3.2W/c1-4-8(3)6-11-12-7-9(10)5-2;;/h4,9-10H,5-7H2,1-3H3;;/b8-4-;;
InChIKeySNWMEQIJAFUXLD-QSELPZCXSA-N
XLogP1.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.92
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten?
The IUPAC name of 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten (CID 59877429) is 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten.
What is the SMILES notation for 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten?
The canonical SMILES for 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten is C/C=C(/C)COOCC(O)CC.[W].[W].
What is the InChIKey of 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten?
The InChIKey is SNWMEQIJAFUXLD-QSELPZCXSA-N. The full InChI is InChI=1S/C9H18O3.2W/c1-4-8(3)6-11-12-7-9(10)5-2;;/h4,9-10H,5-7H2,1-3H3;;/b8-4-;;.
What are the key properties of 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten?
1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten has a molecular weight of 541.92 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-methylbut-2-enyl]peroxybutan-2-ol;tungsten is sourced from PubChem (CID 59877429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).