2,2,4,4-tetramethylhex-5-eneperoxoic acid

C10H18O3 — CID 88598611

IUPAC2,2,4,4-tetramethylhex-5-eneperoxoic acid
SMILESC=CC(C)(C)CC(C)(C)C(=O)OO
InChIInChI=1S/C10H18O3/c1-6-9(2,3)7-10(4,5)8(11)13-12/h6,12H,1,7H2,2-5H3
InChIKeyNNUUBYXNDJENKK-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.63
Rot. Bonds4

About 2,2,4,4-tetramethylhex-5-eneperoxoic acid

2,2,4,4-tetramethylhex-5-eneperoxoic acid (PubChem CID 88598611) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,2,4,4-tetramethylhex-5-eneperoxoic acid.

Molecular Properties

Compound Name2,2,4,4-tetramethylhex-5-eneperoxoic acid
PubChem CID88598611
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2,2,4,4-tetramethylhex-5-eneperoxoic acid
SMILESC=CC(C)(C)CC(C)(C)C(=O)OO
InChIInChI=1S/C10H18O3/c1-6-9(2,3)7-10(4,5)8(11)13-12/h6,12H,1,7H2,2-5H3
InChIKeyNNUUBYXNDJENKK-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate
CID 174351541
ethenyl 2,2,4,4-tetramethylpentanoate
CID 19774400
4-cyclohexyl-2,2,4-trimethylpentaneperoxoic acid
CID 54365598
methyl (E)-2,2,4,4-tetramethylnon-5-enoate
CID 134380438
methane;prop-1-ene;3,3,5,5-tetramethylhex-1-ene
CID 142214554
N,N,3,3-tetramethylpent-4-enamide
CID 13020109
oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate
CID 90834463
ethene;ethenyl 2,2-dimethylpropanoate
CID 159810443
2-chloro-2-methylpropaneperoxoic acid
CID 21313526
methyl (E)-2,2,4,4-tetramethyldec-5-enoate
CID 126703602
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
2-ethyl-N,2-dimethylbut-3-enamide
CID 126994529

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylhex-5-eneperoxoic acid?
The IUPAC name of 2,2,4,4-tetramethylhex-5-eneperoxoic acid (CID 88598611) is 2,2,4,4-tetramethylhex-5-eneperoxoic acid.
What is the SMILES notation for 2,2,4,4-tetramethylhex-5-eneperoxoic acid?
The canonical SMILES for 2,2,4,4-tetramethylhex-5-eneperoxoic acid is C=CC(C)(C)CC(C)(C)C(=O)OO.
What is the InChIKey of 2,2,4,4-tetramethylhex-5-eneperoxoic acid?
The InChIKey is NNUUBYXNDJENKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-9(2,3)7-10(4,5)8(11)13-12/h6,12H,1,7H2,2-5H3.
What are the key properties of 2,2,4,4-tetramethylhex-5-eneperoxoic acid?
2,2,4,4-tetramethylhex-5-eneperoxoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylhex-5-eneperoxoic acid is sourced from PubChem (CID 88598611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).