(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene

C17H20O4 — CID 12994155

IUPAC(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
SMILESOOC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C17H20O4/c18-21-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyRCLUMZVCKUIQOQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.28
Rot. Bonds9

About (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene

(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene (PubChem CID 12994155) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene.

Molecular Properties

Compound Name(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
PubChem CID12994155
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
SMILESOOC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C17H20O4/c18-21-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2
InChIKeyRCLUMZVCKUIQOQ-UHFFFAOYSA-N
XLogP3.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
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

(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2S)-2-phenoxy-3-phenylmethoxypropan-1-ol
CID 22831407
2-phenylmethoxyethane-1,1-diol
CID 59866645
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
2,2-dibromoethoxymethylbenzene
CID 14668834
3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol
CID 10508688
1,4-bis(phenylmethoxy)butan-2-yloxymethanediol
CID 166952138
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene
CID 15612776
CID 172760983
CID 172760983

Frequently Asked Questions

What is the IUPAC name of (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene?
The IUPAC name of (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene (CID 12994155) is (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene.
What is the SMILES notation for (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene?
The canonical SMILES for (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene is OOC(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene?
The InChIKey is RCLUMZVCKUIQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c18-21-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2.
What are the key properties of (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene?
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene has a molecular weight of 288.34 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene is sourced from PubChem (CID 12994155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).