butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate

C14H23AlO4 — CID 173404496

IUPACbutan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate
SMILESCC(C)OOC(=O)c1ccccc1.CCC(C)O[AlH2]
InChIInChI=1S/C10H12O3.C4H9O.Al.2H/c1-8(2)12-13-10(11)9-6-4-3-5-7-9;1-3-4(2)5;;;/h3-8H,1-2H3;4H,3H2,1-2H3;;;/q;-1;+1;;
InChIKeyYRVRPHOBBDUUEN-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.53
Rot. Bonds5

About butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate

butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate (PubChem CID 173404496) has the molecular formula C14H23AlO4 and a molecular weight of 282.32 g/mol. Its IUPAC name is butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate.

Molecular Properties

Compound Namebutan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate
PubChem CID173404496
Molecular FormulaC14H23AlO4
Molecular Weight282.32 g/mol
Exact Mass282.14
IUPAC Namebutan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate
SMILESCC(C)OOC(=O)c1ccccc1.CCC(C)O[AlH2]
InChIInChI=1S/C10H12O3.C4H9O.Al.2H/c1-8(2)12-13-10(11)9-6-4-3-5-7-9;1-3-4(2)5;;;/h3-8H,1-2H3;4H,3H2,1-2H3;;;/q;-1;+1;;
InChIKeyYRVRPHOBBDUUEN-UHFFFAOYSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-ethylbenzenecarboperoxoate
CID 173268012
propan-2-yl 2-ethylbenzenecarboperoxoate
CID 90357464
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
3-(1-benzoylperoxybutyl)benzoic acid
CID 175420590
benzoyl benzenecarboperoxoate;1-methoxypropan-2-ol
CID 174908921
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate?
The IUPAC name of butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate (CID 173404496) is butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate.
What is the SMILES notation for butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate?
The canonical SMILES for butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate is CC(C)OOC(=O)c1ccccc1.CCC(C)O[AlH2].
What is the InChIKey of butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate?
The InChIKey is YRVRPHOBBDUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C4H9O.Al.2H/c1-8(2)12-13-10(11)9-6-4-3-5-7-9;1-3-4(2)5;;;/h3-8H,1-2H3;4H,3H2,1-2H3;;;/q;-1;+1;;.
What are the key properties of butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate?
butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate has a molecular weight of 282.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxyalumane;propan-2-yl benzenecarboperoxoate is sourced from PubChem (CID 173404496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).