2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol

C29H60O6 — CID 87441562

IUPAC2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCCCOOC(OCCCCCCCCCCCC)C(CO)(CO)CO
InChIInChI=1S/C29H60O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-28(29(25-30,26-31)27-32)35-34-24-22-20-18-16-14-12-10-8-6-4-2/h28,30-32H,3-27H2,1-2H3
InChIKeyURSVJKVCOMHLMQ-UHFFFAOYSA-N
MW504.79 g/mol
LogP7.08
Rot. Bonds29

About 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 87441562) has the molecular formula C29H60O6 and a molecular weight of 504.79 g/mol. Its IUPAC name is 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID87441562
Molecular FormulaC29H60O6
Molecular Weight504.79 g/mol
Exact Mass504.44
IUPAC Name2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCCCOOC(OCCCCCCCCCCCC)C(CO)(CO)CO
InChIInChI=1S/C29H60O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-28(29(25-30,26-31)27-32)35-34-24-22-20-18-16-14-12-10-8-6-4-2/h28,30-32H,3-27H2,1-2H3
InChIKeyURSVJKVCOMHLMQ-UHFFFAOYSA-N
XLogP7.08
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2,2-dimethyl-1-pentoxy-1-pentylperoxypropane
CID 150603402
2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol
CID 173408731
2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
2,2-dimethyl-1-(3-methylbutoxy)-1-pentylperoxypropane
CID 150071056
2,2-dimethyl-3-octoxybutan-1-ol
CID 18961352
2-butylperoxypropane-1,3-diol
CID 87926197
2-hexadecoxypropane-1,3-diol
CID 12924931
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
CID 54219937
2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
CID 175332713
1-octylperoxynonane
CID 151564626
butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)
CID 159429541
icosoxymethanediol
CID 175975847

Frequently Asked Questions

What is the IUPAC name of 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 87441562) is 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol is CCCCCCCCCCCCOOC(OCCCCCCCCCCCC)C(CO)(CO)CO.
What is the InChIKey of 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is URSVJKVCOMHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O6/c1-3-5-7-9-11-13-15-17-19-21-23-33-28(29(25-30,26-31)27-32)35-34-24-22-20-18-16-14-12-10-8-6-4-2/h28,30-32H,3-27H2,1-2H3.
What are the key properties of 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 504.79 g/mol, XLogP of 7.08, 29 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecoxy(dodecylperoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 87441562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).