[5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol

C28H56O4 — CID 10961485

IUPAC[5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol
SMILESCCCCCCCCCCCC1(CCCCCCCCCCC)OCC(CO)(CO)CO1
InChIInChI=1S/C28H56O4/c1-3-5-7-9-11-13-15-17-19-21-28(31-25-27(23-29,24-30)26-32-28)22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-26H2,1-2H3
InChIKeyMNNABALFTGHTFE-UHFFFAOYSA-N
MW456.75 g/mol
LogP7.54
Rot. Bonds22

About [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol

[5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol (PubChem CID 10961485) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol
PubChem CID10961485
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name[5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol
SMILESCCCCCCCCCCCC1(CCCCCCCCCCC)OCC(CO)(CO)CO1
InChIInChI=1S/C28H56O4/c1-3-5-7-9-11-13-15-17-19-21-28(31-25-27(23-29,24-30)26-32-28)22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-26H2,1-2H3
InChIKeyMNNABALFTGHTFE-UHFFFAOYSA-N
XLogP7.54
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
2-heptyl-2-propyl-1,3-dioxane
CID 89440265
(4-octyloxan-4-yl)methanol
CID 66024090
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
CID 123235392
(1-hexylcyclohexyl)methanol
CID 66024993
(3-octyloxan-3-yl)methanol
CID 66058603

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol (CID 10961485) is [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol is CCCCCCCCCCCC1(CCCCCCCCCCC)OCC(CO)(CO)CO1.
What is the InChIKey of [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol?
The InChIKey is MNNABALFTGHTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-3-5-7-9-11-13-15-17-19-21-28(31-25-27(23-29,24-30)26-32-28)22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-26H2,1-2H3.
What are the key properties of [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol?
[5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol has a molecular weight of 456.75 g/mol, XLogP of 7.54, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-2,2-di(undecyl)-1,3-dioxan-5-yl]methanol is sourced from PubChem (CID 10961485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).