2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid

C19H38O6 — CID 21275779

IUPAC2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid
SMILESCCCCC(CC(C)(OOC(C)(C)CC)OOC(C)(C)CC)C(=O)O
InChIInChI=1S/C19H38O6/c1-9-12-13-15(16(20)21)14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3/h15H,9-14H2,1-8H3,(H,20,21)
InChIKeyLOZDXAMOCMTRRM-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.26
Rot. Bonds14

About 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid

2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid (PubChem CID 21275779) has the molecular formula C19H38O6 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid.

Molecular Properties

Compound Name2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid
PubChem CID21275779
Molecular FormulaC19H38O6
Molecular Weight362.51 g/mol
Exact Mass362.27
IUPAC Name2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid
SMILESCCCCC(CC(C)(OOC(C)(C)CC)OOC(C)(C)CC)C(=O)O
InChIInChI=1S/C19H38O6/c1-9-12-13-15(16(20)21)14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3/h15H,9-14H2,1-8H3,(H,20,21)
InChIKeyLOZDXAMOCMTRRM-UHFFFAOYSA-N
XLogP5.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylbutan-2-ylperoxy)hexanoic acid
CID 22590317
CID 87702087
CID 87702087
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318
2-(2-methylbutan-2-ylperoxy)heptanoic acid
CID 87434015
azane;2,7-dibutyloctanedioic acid
CID 174821009
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
λ2-stannane;2-propylhexanoic acid
CID 174232814
copper 2-ethylhexanoic acid
CID 54604905
(2S)-2-butyldecanoic acid
CID 98176194
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid?
The IUPAC name of 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid (CID 21275779) is 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid.
What is the SMILES notation for 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid?
The canonical SMILES for 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid is CCCCC(CC(C)(OOC(C)(C)CC)OOC(C)(C)CC)C(=O)O.
What is the InChIKey of 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid?
The InChIKey is LOZDXAMOCMTRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O6/c1-9-12-13-15(16(20)21)14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3/h15H,9-14H2,1-8H3,(H,20,21).
What are the key properties of 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid?
2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(2-methylbutan-2-ylperoxy)propyl]hexanoic acid is sourced from PubChem (CID 21275779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).