ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one

C23H47N3O7 — CID 172563615

IUPACethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one
SMILESCC.CC.CC(=O)CCCc1cn(CC(COCC(CO)CO)COCC(CO)CO)nn1
InChIInChI=1S/C19H35N3O7.2C2H6/c1-15(27)3-2-4-19-6-22(21-20-19)5-16(11-28-13-17(7-23)8-24)12-29-14-18(9-25)10-26;2*1-2/h6,16-18,23-26H,2-5,7-14H2,1H3;2*1-2H3
InChIKeyHCMRKBDQJFXMRN-UHFFFAOYSA-N
MW477.64 g/mol
LogP1.09
Rot. Bonds18

About ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one

ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one (PubChem CID 172563615) has the molecular formula C23H47N3O7 and a molecular weight of 477.64 g/mol. Its IUPAC name is ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one.

Molecular Properties

Compound Nameethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one
PubChem CID172563615
Molecular FormulaC23H47N3O7
Molecular Weight477.64 g/mol
Exact Mass477.34
IUPAC Nameethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one
SMILESCC.CC.CC(=O)CCCc1cn(CC(COCC(CO)CO)COCC(CO)CO)nn1
InChIInChI=1S/C19H35N3O7.2C2H6/c1-15(27)3-2-4-19-6-22(21-20-19)5-16(11-28-13-17(7-23)8-24)12-29-14-18(9-25)10-26;2*1-2/h6,16-18,23-26H,2-5,7-14H2,1H3;2*1-2H3
InChIKeyHCMRKBDQJFXMRN-UHFFFAOYSA-N
XLogP1.09
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide
CID 172563464
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
2-[1-(2-ethylbutyl)triazol-4-yl]ethanol
CID 82929775
3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461
10-(1-propan-2-yltriazol-4-yl)decan-2-one
CID 171604521
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
4-(2-bromoethyl)-1-(2-ethylbutyl)triazole
CID 82930539
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009

Frequently Asked Questions

What is the IUPAC name of ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one?
The IUPAC name of 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) is ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one.
What is the SMILES notation for ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one?
The canonical SMILES for ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one is CC.CC.CC(=O)CCCc1cn(CC(COCC(CO)CO)COCC(CO)CO)nn1.
What is the InChIKey of ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one?
The InChIKey is HCMRKBDQJFXMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O7.2C2H6/c1-15(27)3-2-4-19-6-22(21-20-19)5-16(11-28-13-17(7-23)8-24)12-29-14-18(9-25)10-26;2*1-2/h6,16-18,23-26H,2-5,7-14H2,1H3;2*1-2H3.
What are the key properties of ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one?
ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one has a molecular weight of 477.64 g/mol, XLogP of 1.09, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one is sourced from PubChem (CID 172563615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).