[5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate

C26H47NO12 — CID 58444867

IUPAC[5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)CCOCC(CCC(O)COC(=O)C=C)COCCC(O)COCN(CCO)CCO
InChIInChI=1S/C26H47NO12/c1-3-25(33)38-18-22(30)6-5-21(16-36-14-8-24(32)19-39-26(34)4-2)15-35-13-7-23(31)17-37-20-27(9-11-28)10-12-29/h3-4,21-24,28-32H,1-2,5-20H2
InChIKeyOIQMWXSLUSHKRD-UHFFFAOYSA-N
MW565.66 g/mol
LogP-1.00
Rot. Bonds27

About [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate

[5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate (PubChem CID 58444867) has the molecular formula C26H47NO12 and a molecular weight of 565.66 g/mol. Its IUPAC name is [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate.

Molecular Properties

Compound Name[5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate
PubChem CID58444867
Molecular FormulaC26H47NO12
Molecular Weight565.66 g/mol
Exact Mass565.31
IUPAC Name[5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)CCOCC(CCC(O)COC(=O)C=C)COCCC(O)COCN(CCO)CCO
InChIInChI=1S/C26H47NO12/c1-3-25(33)38-18-22(30)6-5-21(16-36-14-8-24(32)19-39-26(34)4-2)15-35-13-7-23(31)17-37-20-27(9-11-28)10-12-29/h3-4,21-24,28-32H,1-2,5-20H2
InChIKeyOIQMWXSLUSHKRD-UHFFFAOYSA-N
XLogP-1.00
TPSA184.68 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate with MolForge

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Related Compounds

[4-[2-[bis[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-hydroxybutyl] prop-2-enoate
CID 91325660
[3-[1-[3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]propoxy]propan-2-yl]oxy-2-hydroxypropyl] prop-2-enoate
CID 58444871
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
CID 58163399
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[2-hydroxy-3-[2-[2-hydroxy-2-(2-hydroxyethoxy)propoxy]ethoxy]propyl] prop-2-enoate
CID 18346271
2-[2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 89425808
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl] prop-2-enoate
CID 59721634
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate?
The IUPAC name of [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate (CID 58444867) is [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate.
What is the SMILES notation for [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate?
The canonical SMILES for [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate is C=CC(=O)OCC(O)CCOCC(CCC(O)COC(=O)C=C)COCCC(O)COCN(CCO)CCO.
What is the InChIKey of [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate?
The InChIKey is OIQMWXSLUSHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO12/c1-3-25(33)38-18-22(30)6-5-21(16-36-14-8-24(32)19-39-26(34)4-2)15-35-13-7-23(31)17-37-20-27(9-11-28)10-12-29/h3-4,21-24,28-32H,1-2,5-20H2.
What are the key properties of [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate?
[5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate has a molecular weight of 565.66 g/mol, XLogP of -1.00, 27 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[[bis(2-hydroxyethyl)amino]methoxy]-3-hydroxybutoxy]methyl]-2-hydroxy-6-(3-hydroxy-4-prop-2-enoyloxybutoxy)hexyl] prop-2-enoate is sourced from PubChem (CID 58444867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).