1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol

C22H43NO8 — CID 88981124

IUPAC1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol
SMILESC=CCCOCC(CC)(COCCOCOC=C)COCC(O)CN(CCO)CCO
InChIInChI=1S/C22H43NO8/c1-4-7-12-28-17-22(5-2,18-29-13-14-30-20-27-6-3)19-31-16-21(26)15-23(8-10-24)9-11-25/h4,6,21,24-26H,1,3,5,7-20H2,2H3
InChIKeyXHHRCJBJDNYITJ-UHFFFAOYSA-N
MW449.59 g/mol
LogP0.79
Rot. Bonds24

About 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol (PubChem CID 88981124) has the molecular formula C22H43NO8 and a molecular weight of 449.59 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol
PubChem CID88981124
Molecular FormulaC22H43NO8
Molecular Weight449.59 g/mol
Exact Mass449.30
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol
SMILESC=CCCOCC(CC)(COCCOCOC=C)COCC(O)CN(CCO)CCO
InChIInChI=1S/C22H43NO8/c1-4-7-12-28-17-22(5-2,18-29-13-14-30-20-27-6-3)19-31-16-21(26)15-23(8-10-24)9-11-25/h4,6,21,24-26H,1,3,5,7-20H2,2H3
InChIKeyXHHRCJBJDNYITJ-UHFFFAOYSA-N
XLogP0.79
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
CID 129270703
1-[bis(2-hydroxyethyl)amino]-3-[2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[3-[bis(2-hydroxyethyl)amino]propoxymethyl]-3-propoxypropoxy]propan-2-ol
CID 129270890
1-[but-3-enyl(propyl)amino]-3-methoxypropan-2-ol
CID 90250583
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
1-(2-amino-2-methylpropoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 88894374
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
1-(2-but-3-enoxyethylamino)-3-(diethylamino)propan-2-ol
CID 114184079
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
CID 165048402
1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
CID 118403092
[3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 58444878
1-[bis(2-hydroxyethyl)amino]-3-(2-methylsulfanylethoxy)propan-2-ol
CID 156568864
1-ethoxy-3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propan-2-ol
CID 103864968

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol (CID 88981124) is 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol is C=CCCOCC(CC)(COCCOCOC=C)COCC(O)CN(CCO)CCO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol?
The InChIKey is XHHRCJBJDNYITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO8/c1-4-7-12-28-17-22(5-2,18-29-13-14-30-20-27-6-3)19-31-16-21(26)15-23(8-10-24)9-11-25/h4,6,21,24-26H,1,3,5,7-20H2,2H3.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol has a molecular weight of 449.59 g/mol, XLogP of 0.79, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-[2-(but-3-enoxymethyl)-2-[2-(ethenoxymethoxy)ethoxymethyl]butoxy]propan-2-ol is sourced from PubChem (CID 88981124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).