1-(2-methylbutan-2-ylperoxy)butan-1-ol

C9H20O3 — CID 141073486

IUPAC1-(2-methylbutan-2-ylperoxy)butan-1-ol
SMILESCCCC(O)OOC(C)(C)CC
InChIInChI=1S/C9H20O3/c1-5-7-8(10)11-12-9(3,4)6-2/h8,10H,5-7H2,1-4H3
InChIKeyCIXOCOHTYDXQKH-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.24
Rot. Bonds6

About 1-(2-methylbutan-2-ylperoxy)butan-1-ol

1-(2-methylbutan-2-ylperoxy)butan-1-ol (PubChem CID 141073486) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(2-methylbutan-2-ylperoxy)butan-1-ol.

Molecular Properties

Compound Name1-(2-methylbutan-2-ylperoxy)butan-1-ol
PubChem CID141073486
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1-(2-methylbutan-2-ylperoxy)butan-1-ol
SMILESCCCC(O)OOC(C)(C)CC
InChIInChI=1S/C9H20O3/c1-5-7-8(10)11-12-9(3,4)6-2/h8,10H,5-7H2,1-4H3
InChIKeyCIXOCOHTYDXQKH-UHFFFAOYSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2,5-bis(2-methylbutan-2-ylperoxy)hexane
CID 154640882
2-(2-methylbutan-2-ylperoxy)hexanoic acid
CID 22590317
2-(2-methylbutan-2-ylperoxy)heptanoic acid
CID 87434015
1-(2,3,3-trimethylbutan-2-ylperoxy)heptan-1-ol
CID 139970440
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
dodecane;2-methyl-2-(2-methylbutan-2-ylperoxy)butane
CID 159573008
ethane;bis(1-methoxybutan-1-ol)
CID 144737274
4,7-bis(2-methylbutan-2-yloxy)decane
CID 171725381
N-methyl-2-(2-methylbutan-2-yloxy)pentan-1-amine
CID 83045176
3-methyl-5-(2-methylbutan-2-yloxy)pentan-2-ol
CID 90834044
methanol;2-methyl-2-(2-methylbutan-2-yloxy)butane;propan-2-ol
CID 137497560
2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane
CID 139945228

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-ylperoxy)butan-1-ol?
The IUPAC name of 1-(2-methylbutan-2-ylperoxy)butan-1-ol (CID 141073486) is 1-(2-methylbutan-2-ylperoxy)butan-1-ol.
What is the SMILES notation for 1-(2-methylbutan-2-ylperoxy)butan-1-ol?
The canonical SMILES for 1-(2-methylbutan-2-ylperoxy)butan-1-ol is CCCC(O)OOC(C)(C)CC.
What is the InChIKey of 1-(2-methylbutan-2-ylperoxy)butan-1-ol?
The InChIKey is CIXOCOHTYDXQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-5-7-8(10)11-12-9(3,4)6-2/h8,10H,5-7H2,1-4H3.
What are the key properties of 1-(2-methylbutan-2-ylperoxy)butan-1-ol?
1-(2-methylbutan-2-ylperoxy)butan-1-ol has a molecular weight of 176.26 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-ylperoxy)butan-1-ol is sourced from PubChem (CID 141073486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).