butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate

C19H38O6 — CID 23506147

IUPACbutyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
SMILESCCCCOC(=O)CCC(C)(OOC(C)(C)CC)OOC(C)(C)CC
InChIInChI=1S/C19H38O6/c1-9-12-15-21-16(20)13-14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3/h9-15H2,1-8H3
InChIKeyPAKRLBFYNABWNT-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.10
Rot. Bonds14

About butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate

butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate (PubChem CID 23506147) has the molecular formula C19H38O6 and a molecular weight of 362.51 g/mol. Its IUPAC name is butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate.

Molecular Properties

Compound Namebutyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
PubChem CID23506147
Molecular FormulaC19H38O6
Molecular Weight362.51 g/mol
Exact Mass362.27
IUPAC Namebutyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
SMILESCCCCOC(=O)CCC(C)(OOC(C)(C)CC)OOC(C)(C)CC
InChIInChI=1S/C19H38O6/c1-9-12-15-21-16(20)13-14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3/h9-15H2,1-8H3
InChIKeyPAKRLBFYNABWNT-UHFFFAOYSA-N
XLogP5.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
CID 21289255
butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
CID 88613863
butyl 4,4-bis(1-fluorobutylperoxy)pentanoate
CID 154927897
pentyl 4-amino-4-methylpentanoate
CID 62048190
octadecyl 4,4-dimethylpentanoate
CID 174604601
butyl 4-cyano-4-methylpentanoate
CID 123643608
dibutyl heptadecanedioate
CID 87117348
butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate
CID 175971829
butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate
CID 174247626
[3-[4-(3-hexylsulfanylpropanoyloxy)-2-methylbutan-2-yl]peroxy-3-methylbutyl] 3-hexylsulfanylpropanoate
CID 57002972
butyl pentacosanoate
CID 54548273
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate?
The IUPAC name of butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate (CID 23506147) is butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate.
What is the SMILES notation for butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate?
The canonical SMILES for butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate is CCCCOC(=O)CCC(C)(OOC(C)(C)CC)OOC(C)(C)CC.
What is the InChIKey of butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate?
The InChIKey is PAKRLBFYNABWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O6/c1-9-12-15-21-16(20)13-14-19(8,24-22-17(4,5)10-2)25-23-18(6,7)11-3/h9-15H2,1-8H3.
What are the key properties of butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate?
butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate has a molecular weight of 362.51 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate is sourced from PubChem (CID 23506147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).