1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol

C39H64O4 — CID 140969261

IUPAC1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol
SMILESCCCCCCCCCOC(O)(CO)c1cc(CCCCCCCC)ccc1Oc1ccc(CCCCCCCC)cc1
InChIInChI=1S/C39H64O4/c1-4-7-10-13-16-19-22-31-42-39(41,33-40)37-32-35(24-21-18-15-12-9-6-3)27-30-38(37)43-36-28-25-34(26-29-36)23-20-17-14-11-8-5-2/h25-30,32,40-41H,4-24,31,33H2,1-3H3
InChIKeyXVQASGYBGZZJSB-UHFFFAOYSA-N
MW596.94 g/mol
LogP11.19
Rot. Bonds27

About 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol

1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol (PubChem CID 140969261) has the molecular formula C39H64O4 and a molecular weight of 596.94 g/mol. Its IUPAC name is 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol
PubChem CID140969261
Molecular FormulaC39H64O4
Molecular Weight596.94 g/mol
Exact Mass596.48
IUPAC Name1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol
SMILESCCCCCCCCCOC(O)(CO)c1cc(CCCCCCCC)ccc1Oc1ccc(CCCCCCCC)cc1
InChIInChI=1S/C39H64O4/c1-4-7-10-13-16-19-22-31-42-39(41,33-40)37-32-35(24-21-18-15-12-9-6-3)27-30-38(37)43-36-28-25-34(26-29-36)23-20-17-14-11-8-5-2/h25-30,32,40-41H,4-24,31,33H2,1-3H3
InChIKeyXVQASGYBGZZJSB-UHFFFAOYSA-N
XLogP11.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol
CID 140823664
1-hexoxy-4-pentylbenzene
CID 54277450
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol
CID 169450532
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
4-(4-dodecylphenoxy)phenol
CID 134258509
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
2-amino-2-[2-[4-(4-butylphenoxy)-3-fluorophenyl]ethyl]propane-1,3-diol
CID 102224577
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357

Frequently Asked Questions

What is the IUPAC name of 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol?
The IUPAC name of 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol (CID 140969261) is 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol?
The canonical SMILES for 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol is CCCCCCCCCOC(O)(CO)c1cc(CCCCCCCC)ccc1Oc1ccc(CCCCCCCC)cc1.
What is the InChIKey of 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol?
The InChIKey is XVQASGYBGZZJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O4/c1-4-7-10-13-16-19-22-31-42-39(41,33-40)37-32-35(24-21-18-15-12-9-6-3)27-30-38(37)43-36-28-25-34(26-29-36)23-20-17-14-11-8-5-2/h25-30,32,40-41H,4-24,31,33H2,1-3H3.
What are the key properties of 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol?
1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol has a molecular weight of 596.94 g/mol, XLogP of 11.19, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonoxy-1-[5-octyl-2-(4-octylphenoxy)phenyl]ethane-1,2-diol is sourced from PubChem (CID 140969261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).