2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol

C47H94O4 — CID 150050079

IUPAC2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol
SMILESOCCC1(CCO)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1(CCO)CCO
InChIInChI=1S/C47H94O4/c48-42-38-46(39-43-49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(46,40-44-50)41-45-51/h48-51H,1-45H2
InChIKeyDLCZTBRGEDULEK-UHFFFAOYSA-N
MW723.26 g/mol
LogP13.94
Rot. Bonds8

About 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol

2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol (PubChem CID 150050079) has the molecular formula C47H94O4 and a molecular weight of 723.26 g/mol. Its IUPAC name is 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol.

Molecular Properties

Compound Name2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol
PubChem CID150050079
Molecular FormulaC47H94O4
Molecular Weight723.26 g/mol
Exact Mass722.72
IUPAC Name2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol
SMILESOCCC1(CCO)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1(CCO)CCO
InChIInChI=1S/C47H94O4/c48-42-38-46(39-43-49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(46,40-44-50)41-45-51/h48-51H,1-45H2
InChIKeyDLCZTBRGEDULEK-UHFFFAOYSA-N
XLogP13.94
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.26
LogP ≤ 513.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 150954870
2-[1-(2-hydroxyethyl)cyclodecyl]ethanol
CID 18618783
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CID 164557788
1-(2-hydroxyethyl)cycloheptane-1-carbonitrile
CID 130514134
1-(2-hydroxyethyl)cyclohexane-1-carboxylic acid
CID 3060307
2-(1-cyclohexylcyclohexyl)ethanol
CID 174399046
2-[1-(ethylamino)cyclohexyl]ethanol
CID 64989011
2-[1-(diethylamino)cyclohexyl]ethanol
CID 10798065
2-[1-(1-aminoethyl)cyclohexyl]ethanol
CID 66091695
cyclobutane;ethane-1,2-diol
CID 66583660
2-(2-butyl-2-methyl-1-propylcyclopentyl)ethanol
CID 71153667
[1-[1-(hydroxymethyl)cycloundecyl]cycloundecyl]methanol
CID 22328250

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol?
The IUPAC name of 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol (CID 150050079) is 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol.
What is the SMILES notation for 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol?
The canonical SMILES for 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol is OCCC1(CCO)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1(CCO)CCO.
What is the InChIKey of 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol?
The InChIKey is DLCZTBRGEDULEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94O4/c48-42-38-46(39-43-49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(46,40-44-50)41-45-51/h48-51H,1-45H2.
What are the key properties of 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol?
2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol has a molecular weight of 723.26 g/mol, XLogP of 13.94, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,2-tris(2-hydroxyethyl)cyclononatriacontyl]ethanol is sourced from PubChem (CID 150050079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).