5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane

C25H51N3O10 — CID 172563497

IUPAC5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane
SMILESCC.CC.CC(=O)CCCc1cn(CC(COC(CO)CO)(COC(CO)CO)COC(CO)CO)nn1
InChIInChI=1S/C21H39N3O10.2C2H6/c1-16(31)3-2-4-17-5-24(23-22-17)12-21(13-32-18(6-25)7-26,14-33-19(8-27)9-28)15-34-20(10-29)11-30;2*1-2/h5,18-20,25-30H,2-4,6-15H2,1H3;2*1-2H3
InChIKeyFRRDDKKVSAPLPE-UHFFFAOYSA-N
MW553.69 g/mol
LogP-0.66
Rot. Bonds21

About 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane

5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane (PubChem CID 172563497) has the molecular formula C25H51N3O10 and a molecular weight of 553.69 g/mol. Its IUPAC name is 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane.

Molecular Properties

Compound Name5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane
PubChem CID172563497
Molecular FormulaC25H51N3O10
Molecular Weight553.69 g/mol
Exact Mass553.36
IUPAC Name5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane
SMILESCC.CC.CC(=O)CCCc1cn(CC(COC(CO)CO)(COC(CO)CO)COC(CO)CO)nn1
InChIInChI=1S/C21H39N3O10.2C2H6/c1-16(31)3-2-4-17-5-24(23-22-17)12-21(13-32-18(6-25)7-26,14-33-19(8-27)9-28)15-34-20(10-29)11-30;2*1-2/h5,18-20,25-30H,2-4,6-15H2,1H3;2*1-2H3
InChIKeyFRRDDKKVSAPLPE-UHFFFAOYSA-N
XLogP-0.66
TPSA196.85 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 5-0.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one
CID 172563615
2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide
CID 172563594
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
10-(1-propan-2-yltriazol-4-yl)decan-2-one
CID 171604521
ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
CID 167447993
1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one
CID 164930169
4-[9-(1-propyltriazol-4-yl)nonylsulfanyl]butan-2-one
CID 121444425
ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate
CID 165487903
7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
CID 142439684
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane?
The IUPAC name of 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane (CID 172563497) is 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane.
What is the SMILES notation for 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane?
The canonical SMILES for 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane is CC.CC.CC(=O)CCCc1cn(CC(COC(CO)CO)(COC(CO)CO)COC(CO)CO)nn1.
What is the InChIKey of 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane?
The InChIKey is FRRDDKKVSAPLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O10.2C2H6/c1-16(31)3-2-4-17-5-24(23-22-17)12-21(13-32-18(6-25)7-26,14-33-19(8-27)9-28)15-34-20(10-29)11-30;2*1-2/h5,18-20,25-30H,2-4,6-15H2,1H3;2*1-2H3.
What are the key properties of 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane?
5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane has a molecular weight of 553.69 g/mol, XLogP of -0.66, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane is sourced from PubChem (CID 172563497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).