3-benzylperoxy-3-dodecoxypropane-1,2-diol

C22H38O5 — CID 151185608

IUPAC3-benzylperoxy-3-dodecoxypropane-1,2-diol
SMILESCCCCCCCCCCCCOC(OOCc1ccccc1)C(O)CO
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-14-17-25-22(21(24)18-23)27-26-19-20-15-12-11-13-16-20/h11-13,15-16,21-24H,2-10,14,17-19H2,1H3
InChIKeyNFFRZNUOGGRNCJ-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.75
Rot. Bonds18

About 3-benzylperoxy-3-dodecoxypropane-1,2-diol

3-benzylperoxy-3-dodecoxypropane-1,2-diol (PubChem CID 151185608) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3-benzylperoxy-3-dodecoxypropane-1,2-diol.

Molecular Properties

Compound Name3-benzylperoxy-3-dodecoxypropane-1,2-diol
PubChem CID151185608
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name3-benzylperoxy-3-dodecoxypropane-1,2-diol
SMILESCCCCCCCCCCCCOC(OOCc1ccccc1)C(O)CO
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-14-17-25-22(21(24)18-23)27-26-19-20-15-12-11-13-16-20/h11-13,15-16,21-24H,2-10,14,17-19H2,1H3
InChIKeyNFFRZNUOGGRNCJ-UHFFFAOYSA-N
XLogP4.75
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 70426834
2,2-di(undecoxy)ethylbenzene
CID 3023162
dodecylperoxymethylbenzene
CID 88509810
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
1-benzylperoxyhexylperoxymethylbenzene
CID 141091564
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
1-phenylmethoxydecan-1-ol
CID 152749890

Frequently Asked Questions

What is the IUPAC name of 3-benzylperoxy-3-dodecoxypropane-1,2-diol?
The IUPAC name of 3-benzylperoxy-3-dodecoxypropane-1,2-diol (CID 151185608) is 3-benzylperoxy-3-dodecoxypropane-1,2-diol.
What is the SMILES notation for 3-benzylperoxy-3-dodecoxypropane-1,2-diol?
The canonical SMILES for 3-benzylperoxy-3-dodecoxypropane-1,2-diol is CCCCCCCCCCCCOC(OOCc1ccccc1)C(O)CO.
What is the InChIKey of 3-benzylperoxy-3-dodecoxypropane-1,2-diol?
The InChIKey is NFFRZNUOGGRNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-14-17-25-22(21(24)18-23)27-26-19-20-15-12-11-13-16-20/h11-13,15-16,21-24H,2-10,14,17-19H2,1H3.
What are the key properties of 3-benzylperoxy-3-dodecoxypropane-1,2-diol?
3-benzylperoxy-3-dodecoxypropane-1,2-diol has a molecular weight of 382.54 g/mol, XLogP of 4.75, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylperoxy-3-dodecoxypropane-1,2-diol is sourced from PubChem (CID 151185608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).