[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

C38H72N2O20 — CID 58444871

IUPAC[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
SMILESC=CC(=O)OCC(O)COC(COCCCOCC(O)CN(CCO)CCO)COCC(O)COCC(COCC(O)CN(CCO)CCO)OCC(O)COC(=O)C=C
InChIInChI=1S/C38H72N2O20/c1-3-37(50)59-24-33(48)22-57-35(26-53-15-5-14-52-18-30(45)16-39(6-10-41)7-11-42)27-55-20-32(47)21-56-29-36(58-23-34(49)25-60-38(51)4-2)28-54-19-31(46)17-40(8-12-43)9-13-44/h3-4,30-36,41-49H,1-2,5-29H2
InChIKeyRQHZDUNEDPFUIL-UHFFFAOYSA-N
MW876.99 g/mol
LogP-4.93
Rot. Bonds44

About [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

[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 (PubChem CID 58444871) has the molecular formula C38H72N2O20 and a molecular weight of 876.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58444871
Molecular FormulaC38H72N2O20
Molecular Weight876.99 g/mol
Exact Mass876.47
IUPAC Name[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
SMILESC=CC(=O)OCC(O)COC(COCCCOCC(O)CN(CCO)CCO)COCC(O)COCC(COCC(O)CN(CCO)CCO)OCC(O)COC(=O)C=C
InChIInChI=1S/C38H72N2O20/c1-3-37(50)59-24-33(48)22-57-35(26-53-15-5-14-52-18-30(45)16-39(6-10-41)7-11-42)27-55-20-32(47)21-56-29-36(58-23-34(49)25-60-38(51)4-2)28-54-19-31(46)17-40(8-12-43)9-13-44/h3-4,30-36,41-49H,1-2,5-29H2
InChIKeyRQHZDUNEDPFUIL-UHFFFAOYSA-N
XLogP-4.93
TPSA305.76 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.99
LogP ≤ 5-4.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[2-hydroxy-3-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)butoxy]propyl] propanoate
CID 123812223
[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
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
[3-[bis(prop-2-enyl)amino]-2-hydroxypropyl] prop-2-enoate
CID 59721634
[3-(diethylamino)-2-hydroxypropyl] prop-2-enoate;hydroiodide
CID 173034906
(3-butoxy-2-hydroxypropyl) 2-hydroxyacetate
CID 121335486
1-butoxy-3-[2,2-difluoroethyl(2-hydroxyethyl)amino]propan-2-ol
CID 107483861
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
[2-hydroxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propyl] prop-2-enoate
CID 22604997

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCC(O)COC(COCCCOCC(O)CN(CCO)CCO)COCC(O)COCC(COCC(O)CN(CCO)CCO)OCC(O)COC(=O)C=C.
What is the InChIKey of [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?
The InChIKey is RQHZDUNEDPFUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O20/c1-3-37(50)59-24-33(48)22-57-35(26-53-15-5-14-52-18-30(45)16-39(6-10-41)7-11-42)27-55-20-32(47)21-56-29-36(58-23-34(49)25-60-38(51)4-2)28-54-19-31(46)17-40(8-12-43)9-13-44/h3-4,30-36,41-49H,1-2,5-29H2.
What are the key properties of [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?
[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 has a molecular weight of 876.99 g/mol, XLogP of -4.93, 44 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58444871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).