(4-hydroperoxy-4-methoxybutoxy)methylbenzene

C12H18O4 — CID 102051032

IUPAC(4-hydroperoxy-4-methoxybutoxy)methylbenzene
SMILESCOC(CCCOCc1ccccc1)OO
InChIInChI=1S/C12H18O4/c1-14-12(16-13)8-5-9-15-10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3
InChIKeySNADTVUMRRSGQB-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.45
Rot. Bonds8

About (4-hydroperoxy-4-methoxybutoxy)methylbenzene

(4-hydroperoxy-4-methoxybutoxy)methylbenzene (PubChem CID 102051032) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (4-hydroperoxy-4-methoxybutoxy)methylbenzene.

Molecular Properties

Compound Name(4-hydroperoxy-4-methoxybutoxy)methylbenzene
PubChem CID102051032
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(4-hydroperoxy-4-methoxybutoxy)methylbenzene
SMILESCOC(CCCOCc1ccccc1)OO
InChIInChI=1S/C12H18O4/c1-14-12(16-13)8-5-9-15-10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3
InChIKeySNADTVUMRRSGQB-UHFFFAOYSA-N
XLogP2.45
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 171766048
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
CID 18647593
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787

Frequently Asked Questions

What is the IUPAC name of (4-hydroperoxy-4-methoxybutoxy)methylbenzene?
The IUPAC name of (4-hydroperoxy-4-methoxybutoxy)methylbenzene (CID 102051032) is (4-hydroperoxy-4-methoxybutoxy)methylbenzene.
What is the SMILES notation for (4-hydroperoxy-4-methoxybutoxy)methylbenzene?
The canonical SMILES for (4-hydroperoxy-4-methoxybutoxy)methylbenzene is COC(CCCOCc1ccccc1)OO.
What is the InChIKey of (4-hydroperoxy-4-methoxybutoxy)methylbenzene?
The InChIKey is SNADTVUMRRSGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-14-12(16-13)8-5-9-15-10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3.
What are the key properties of (4-hydroperoxy-4-methoxybutoxy)methylbenzene?
(4-hydroperoxy-4-methoxybutoxy)methylbenzene has a molecular weight of 226.27 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroperoxy-4-methoxybutoxy)methylbenzene is sourced from PubChem (CID 102051032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).