2-tert-butylpent-2-eneperoxoic acid

C9H16O3 — CID 163286006

IUPAC2-tert-butylpent-2-eneperoxoic acid
SMILESCCC=C(C(=O)OO)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-5-6-7(8(10)12-11)9(2,3)4/h6,11H,5H2,1-4H3
InChIKeyGDOODLKUTZGIIA-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.39
Rot. Bonds2

About 2-tert-butylpent-2-eneperoxoic acid

2-tert-butylpent-2-eneperoxoic acid (PubChem CID 163286006) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-tert-butylpent-2-eneperoxoic acid.

Molecular Properties

Compound Name2-tert-butylpent-2-eneperoxoic acid
PubChem CID163286006
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-tert-butylpent-2-eneperoxoic acid
SMILESCCC=C(C(=O)OO)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-5-6-7(8(10)12-11)9(2,3)4/h6,11H,5H2,1-4H3
InChIKeyGDOODLKUTZGIIA-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-tert-butylpent-2-enoate
CID 174841205
2,3-ditert-butylbut-2-enediperoxoic acid
CID 54183132
ethyl 2-(trifluoromethyl)pent-2-enoate
CID 141220106
2-(triethoxymethyl)pent-2-enoic acid
CID 87142709
3-(2,2-dimethylhex-3-en-3-yloxy)-2,2-dimethylhex-3-ene
CID 173371776
methyl 2-(tert-butylamino)pent-2-enoate
CID 174833701
[ethyl(methyl)amino] 2-methylpent-2-enoate
CID 174359164
(E)-3-tert-butylhept-3-en-2-one
CID 121216608
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid
CID 174561405
2-(2-methylpentan-2-yloxy)-2-oxoethaneperoxoic acid
CID 23227587
2-propylhex-2-eneperoxoic acid
CID 175435177

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpent-2-eneperoxoic acid?
The IUPAC name of 2-tert-butylpent-2-eneperoxoic acid (CID 163286006) is 2-tert-butylpent-2-eneperoxoic acid.
What is the SMILES notation for 2-tert-butylpent-2-eneperoxoic acid?
The canonical SMILES for 2-tert-butylpent-2-eneperoxoic acid is CCC=C(C(=O)OO)C(C)(C)C.
What is the InChIKey of 2-tert-butylpent-2-eneperoxoic acid?
The InChIKey is GDOODLKUTZGIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-6-7(8(10)12-11)9(2,3)4/h6,11H,5H2,1-4H3.
What are the key properties of 2-tert-butylpent-2-eneperoxoic acid?
2-tert-butylpent-2-eneperoxoic acid has a molecular weight of 172.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylpent-2-eneperoxoic acid is sourced from PubChem (CID 163286006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).