2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol

C24H50O7 — CID 88594791

IUPAC2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CCCCCCCCOCCCCCCCCC(CO)(CO)CO
InChIInChI=1S/C24H50O7/c25-17-23(18-26,19-27)13-9-5-1-3-7-11-15-31-16-12-8-4-2-6-10-14-24(20-28,21-29)22-30/h25-30H,1-22H2
InChIKeyAUTRIOJYVWKTGI-UHFFFAOYSA-N
MW450.66 g/mol
LogP2.39
Rot. Bonds24

About 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol

2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 88594791) has the molecular formula C24H50O7 and a molecular weight of 450.66 g/mol. Its IUPAC name is 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID88594791
Molecular FormulaC24H50O7
Molecular Weight450.66 g/mol
Exact Mass450.36
IUPAC Name2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)CCCCCCCCOCCCCCCCCC(CO)(CO)CO
InChIInChI=1S/C24H50O7/c25-17-23(18-26,19-27)13-9-5-1-3-7-11-15-31-16-12-8-4-2-6-10-14-24(20-28,21-29)22-30/h25-30H,1-22H2
InChIKeyAUTRIOJYVWKTGI-UHFFFAOYSA-N
XLogP2.39
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
5-(5,5,5-trihydroxypentoxy)pentane-1,1,1-triol
CID 87378318
2-[2-(2-hydroxyethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87583491
6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
3-(17,17,17-trifluoroheptadecoxy)propan-1-ol
CID 162744639
2-[8-(2-hydroxyethoxy)octoxy]ethanol
CID 174919525
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
6-[3-(3-hydroxypropoxy)-2,2-bis(3-hydroxypropoxymethyl)propoxy]hexan-1-ol
CID 139572770

Frequently Asked Questions

What is the IUPAC name of 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol (CID 88594791) is 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)CCCCCCCCOCCCCCCCCC(CO)(CO)CO.
What is the InChIKey of 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is AUTRIOJYVWKTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O7/c25-17-23(18-26,19-27)13-9-5-1-3-7-11-15-31-16-12-8-4-2-6-10-14-24(20-28,21-29)22-30/h25-30H,1-22H2.
What are the key properties of 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 450.66 g/mol, XLogP of 2.39, 24 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 88594791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).