3-ethoxy-1,1,1-triphenyltridecane-2,2-diol

C33H44O3 — CID 67840227

IUPAC3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
SMILESCCCCCCCCCCC(OCC)C(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44O3/c1-3-5-6-7-8-9-10-20-27-31(36-4-2)33(34,35)32(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h11-19,21-26,31,34-35H,3-10,20,27H2,1-2H3
InChIKeyZHUBDPZYYBCLMC-UHFFFAOYSA-N
MW488.71 g/mol
LogP7.64
Rot. Bonds16

About 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol

3-ethoxy-1,1,1-triphenyltridecane-2,2-diol (PubChem CID 67840227) has the molecular formula C33H44O3 and a molecular weight of 488.71 g/mol. Its IUPAC name is 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol.

Molecular Properties

Compound Name3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
PubChem CID67840227
Molecular FormulaC33H44O3
Molecular Weight488.71 g/mol
Exact Mass488.33
IUPAC Name3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
SMILESCCCCCCCCCCC(OCC)C(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44O3/c1-3-5-6-7-8-9-10-20-27-31(36-4-2)33(34,35)32(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h11-19,21-26,31,34-35H,3-10,20,27H2,1-2H3
InChIKeyZHUBDPZYYBCLMC-UHFFFAOYSA-N
XLogP7.64
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
CID 67840226
1-ethoxydecylbenzene
CID 71423896
1-phenyl-2-propan-2-yldecane-1,1-diol
CID 151363908
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
2-amino-3-octan-2-yloxy-2-phenylpropan-1-ol
CID 64809795
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
1-trityloxyoctadecan-2-ol
CID 10436974
2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
CID 70520234
(3-ethoxy-2-methylnonan-2-yl)silane
CID 173242483
1,1-diethoxyheptane;1,1-dimethoxyheptane;1,1-dimethoxyhexylbenzene;hexane
CID 175298511

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol?
The IUPAC name of 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol (CID 67840227) is 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol.
What is the SMILES notation for 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol?
The canonical SMILES for 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol is CCCCCCCCCCC(OCC)C(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol?
The InChIKey is ZHUBDPZYYBCLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O3/c1-3-5-6-7-8-9-10-20-27-31(36-4-2)33(34,35)32(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30/h11-19,21-26,31,34-35H,3-10,20,27H2,1-2H3.
What are the key properties of 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol?
3-ethoxy-1,1,1-triphenyltridecane-2,2-diol has a molecular weight of 488.71 g/mol, XLogP of 7.64, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,1,1-triphenyltridecane-2,2-diol is sourced from PubChem (CID 67840227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).