2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol

C26H46O5 — CID 56925871

IUPAC2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol
SMILESCCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCOC(CO)CO)c1
InChIInChI=1S/C26H46O5/c1-4-5-6-11-14-26(2,3)22-17-23(29)19-24(18-22)30-15-12-9-7-8-10-13-16-31-25(20-27)21-28/h17-19,25,27-29H,4-16,20-21H2,1-3H3
InChIKeyJCJPUCGVJHINQD-UHFFFAOYSA-N
MW438.65 g/mol
LogP5.73
Rot. Bonds19

About 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol

2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol (PubChem CID 56925871) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol
PubChem CID56925871
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Name2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol
SMILESCCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCOC(CO)CO)c1
InChIInChI=1S/C26H46O5/c1-4-5-6-11-14-26(2,3)22-17-23(29)19-24(18-22)30-15-12-9-7-8-10-13-16-31-25(20-27)21-28/h17-19,25,27-29H,4-16,20-21H2,1-3H3
InChIKeyJCJPUCGVJHINQD-UHFFFAOYSA-N
XLogP5.73
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol with MolForge

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Related Compounds

N-(2-hydroxyethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
CID 42626166
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
CID 42625284
2-hexadecoxypropane-1,3-diol
CID 12924931
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
(E)-4-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 163632477
2-[4-(2-methyloctan-2-yl)phenoxy]ethanol
CID 102437281
3-decoxy-5-methylphenol
CID 107679752
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate
CID 56925537
3-[2-[(1R)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]-5-(2-methyloctan-2-yl)phenol
CID 143231554
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methyloctan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100925855
2,6-ditert-butyl-4-decoxyphenol
CID 18417198

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol?
The IUPAC name of 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol (CID 56925871) is 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol.
What is the SMILES notation for 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol?
The canonical SMILES for 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol is CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCCOC(CO)CO)c1.
What is the InChIKey of 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol?
The InChIKey is JCJPUCGVJHINQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O5/c1-4-5-6-11-14-26(2,3)22-17-23(29)19-24(18-22)30-15-12-9-7-8-10-13-16-31-25(20-27)21-28/h17-19,25,27-29H,4-16,20-21H2,1-3H3.
What are the key properties of 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol?
2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol has a molecular weight of 438.65 g/mol, XLogP of 5.73, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol is sourced from PubChem (CID 56925871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).