alumane;butyl 2-butoxyoctadecaneperoxoate

C26H55AlO4 — CID 173023503

IUPACalumane;butyl 2-butoxyoctadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCC(OCCCC)C(=O)OOCCCC.[AlH3]
InChIInChI=1S/C26H52O4.Al.3H/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28-23-8-5-2)26(27)30-29-24-9-6-3;;;;/h25H,4-24H2,1-3H3;;;;
InChIKeyUFYARIPXCXAICE-UHFFFAOYSA-N
MW458.70 g/mol
LogP7.13
Rot. Bonds24

About alumane;butyl 2-butoxyoctadecaneperoxoate

alumane;butyl 2-butoxyoctadecaneperoxoate (PubChem CID 173023503) has the molecular formula C26H55AlO4 and a molecular weight of 458.70 g/mol. Its IUPAC name is alumane;butyl 2-butoxyoctadecaneperoxoate.

Molecular Properties

Compound Namealumane;butyl 2-butoxyoctadecaneperoxoate
PubChem CID173023503
Molecular FormulaC26H55AlO4
Molecular Weight458.70 g/mol
Exact Mass458.39
IUPAC Namealumane;butyl 2-butoxyoctadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCC(OCCCC)C(=O)OOCCCC.[AlH3]
InChIInChI=1S/C26H52O4.Al.3H/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28-23-8-5-2)26(27)30-29-24-9-6-3;;;;/h25H,4-24H2,1-3H3;;;;
InChIKeyUFYARIPXCXAICE-UHFFFAOYSA-N
XLogP7.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.70
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-decoxydecanoic acid
CID 152638766
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
2-butoxy-N-pentyldecanamide
CID 54280474
2,3-dihydroxypropyl 2-decoxyoctanoate
CID 87107151
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
diethyl 2-butoxyhexanedioate
CID 141161524
tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)
CID 160561053
dipropyl 2-butoxyhexanedioate
CID 141161507
heptadecyl carbamoperoxoate
CID 90932133
2-ethoxyoctanamide
CID 174492663
butyl 3-aminooctanoate
CID 87883876
butyl 2-acetyloxyoctadecanoate
CID 87275943

Frequently Asked Questions

What is the IUPAC name of alumane;butyl 2-butoxyoctadecaneperoxoate?
The IUPAC name of alumane;butyl 2-butoxyoctadecaneperoxoate (CID 173023503) is alumane;butyl 2-butoxyoctadecaneperoxoate.
What is the SMILES notation for alumane;butyl 2-butoxyoctadecaneperoxoate?
The canonical SMILES for alumane;butyl 2-butoxyoctadecaneperoxoate is CCCCCCCCCCCCCCCCC(OCCCC)C(=O)OOCCCC.[AlH3].
What is the InChIKey of alumane;butyl 2-butoxyoctadecaneperoxoate?
The InChIKey is UFYARIPXCXAICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O4.Al.3H/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28-23-8-5-2)26(27)30-29-24-9-6-3;;;;/h25H,4-24H2,1-3H3;;;;.
What are the key properties of alumane;butyl 2-butoxyoctadecaneperoxoate?
alumane;butyl 2-butoxyoctadecaneperoxoate has a molecular weight of 458.70 g/mol, XLogP of 7.13, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;butyl 2-butoxyoctadecaneperoxoate is sourced from PubChem (CID 173023503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).