4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol

C29H52F4O13 — CID 161383195

IUPAC4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol
SMILESC=CCCOCC(O)COCCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)CCOCC(O)COCCC=C
InChIInChI=1S/C29H52F4O13/c1-3-5-9-38-17-26(36)19-40-11-7-24(34)15-42-13-14-43-23-45-22-29(32,33)46-28(30,31)21-44-16-25(35)8-12-41-20-27(37)18-39-10-6-4-2/h3-4,24-27,34-37H,1-2,5-23H2
InChIKeyVRZJYAGBYPCBCK-UHFFFAOYSA-N
MW684.71 g/mol
LogP1.65
Rot. Bonds35

About 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol

4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol (PubChem CID 161383195) has the molecular formula C29H52F4O13 and a molecular weight of 684.71 g/mol. Its IUPAC name is 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol.

Molecular Properties

Compound Name4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol
PubChem CID161383195
Molecular FormulaC29H52F4O13
Molecular Weight684.71 g/mol
Exact Mass684.33
IUPAC Name4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol
SMILESC=CCCOCC(O)COCCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)CCOCC(O)COCCC=C
InChIInChI=1S/C29H52F4O13/c1-3-5-9-38-17-26(36)19-40-11-7-24(34)15-42-13-14-43-23-45-22-29(32,33)46-28(30,31)21-44-16-25(35)8-12-41-20-27(37)18-39-10-6-4-2/h3-4,24-27,34-37H,1-2,5-23H2
InChIKeyVRZJYAGBYPCBCK-UHFFFAOYSA-N
XLogP1.65
TPSA163.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 51.65
H-Bond Donors ≤ 54
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[2-[1,1-Difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butane-1,3-diol
CID 157518179
1-[2-[[2-[1,1-Difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-(3-hydroxypropoxy)propan-2-ol
CID 157682049
4-[3-[3-[2-[[2-[2-[4-(3-But-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]butanenitrile
CID 157921095
4-[2-[[2-[1,1-Difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butane-1,3-diol
CID 157980480
1-[2-[[2-[1,1-Difluoro-2-(2-hydroxy-3-pent-4-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-3-pent-4-enoxypropan-2-ol
CID 157993146
4-(3-But-3-enoxy-2-hydroxypropoxy)-1-[3,3,3-trifluoro-2-[1,1,1-trifluoro-3-[1,1,1,2-tetrafluoro-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]butan-2-ol
CID 158711235
1-[2-[1,1-Difluoro-2-[2-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]ethoxymethoxy]ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol
CID 158949763
3-[3-[2-[[2-[2-[4-(3-But-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]propanenitrile
CID 159369775
4-[3-[2-[[2-[1,1-Difluoro-2-(2-hydroxy-3-prop-2-enoxypropoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-2-hydroxypropoxy]-2,2-difluorobutan-1-ol
CID 160157744
1-[2-[1,1-Difluoro-2-(2-hydroxyethoxymethoxy)ethoxy]-2,2-difluoroethoxy]-4-prop-2-enoxybutan-2-ol;2-(2-prop-2-enoxyethyl)oxirane
CID 160163783
1-But-3-enoxy-3-[2-[[2-[2-(3-but-3-enoxy-2-hydroxypropoxy)-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]propan-2-ol
CID 161176762
1-[2-[[2-[1,1-Difluoro-2-(2-hydroxy-4-prop-2-enoxybutoxy)ethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]-4-(2-hydroxyethoxy)butan-2-ol
CID 161221348

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol?
The IUPAC name of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol (CID 161383195) is 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol.
What is the SMILES notation for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol?
The canonical SMILES for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol is C=CCCOCC(O)COCCC(O)COCCOCOCC(F)(F)OC(F)(F)COCC(O)CCOCC(O)COCCC=C.
What is the InChIKey of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol?
The InChIKey is VRZJYAGBYPCBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52F4O13/c1-3-5-9-38-17-26(36)19-40-11-7-24(34)15-42-13-14-43-23-45-22-29(32,33)46-28(30,31)21-44-16-25(35)8-12-41-20-27(37)18-39-10-6-4-2/h3-4,24-27,34-37H,1-2,5-23H2.
What are the key properties of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol?
4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol has a molecular weight of 684.71 g/mol, XLogP of 1.65, 35 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-[2-[[2-[2-[4-(3-but-3-enoxy-2-hydroxypropoxy)-2-hydroxybutoxy]-1,1-difluoroethoxy]-2,2-difluoroethoxy]methoxy]ethoxy]butan-2-ol is sourced from PubChem (CID 161383195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).