benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde

C23H34O6 — CID 159883415

IUPACbenzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde
SMILESC=O.C=O.CC.CC.O=C(CC(Cc1ccccc1)OO)OCc1ccccc1
InChIInChI=1S/C17H18O4.2C2H6.2CH2O/c18-17(20-13-15-9-5-2-6-10-15)12-16(21-19)11-14-7-3-1-4-8-14;4*1-2/h1-10,16,19H,11-13H2;2*1-2H3;2*1H2
InChIKeyNTVAUWCAKBNKRE-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.90
Rot. Bonds7

About benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde

benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde (PubChem CID 159883415) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde.

Molecular Properties

Compound Namebenzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde
PubChem CID159883415
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namebenzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde
SMILESC=O.C=O.CC.CC.O=C(CC(Cc1ccccc1)OO)OCc1ccccc1
InChIInChI=1S/C17H18O4.2C2H6.2CH2O/c18-17(20-13-15-9-5-2-6-10-15)12-16(21-19)11-14-7-3-1-4-8-14;4*1-2/h1-10,16,19H,11-13H2;2*1-2H3;2*1H2
InChIKeyNTVAUWCAKBNKRE-UHFFFAOYSA-N
XLogP4.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
benzyl 4-amino-3-methylpentanoate
CID 174893438
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
2-amino-4-oxo-4-phenylmethoxybutanoic acid;ethane;formaldehyde;2-methoxy-2-methylpropane
CID 142141424
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde?
The IUPAC name of benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde (CID 159883415) is benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde.
What is the SMILES notation for benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde?
The canonical SMILES for benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde is C=O.C=O.CC.CC.O=C(CC(Cc1ccccc1)OO)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde?
The InChIKey is NTVAUWCAKBNKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4.2C2H6.2CH2O/c18-17(20-13-15-9-5-2-6-10-15)12-16(21-19)11-14-7-3-1-4-8-14;4*1-2/h1-10,16,19H,11-13H2;2*1-2H3;2*1H2.
What are the key properties of benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde?
benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde has a molecular weight of 406.52 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde is sourced from PubChem (CID 159883415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).