2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid

C26H38O8 — CID 67801336

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC=C(C)C(=O)O.OCCOCCOCCO
InChIInChI=1S/C15H16O2.C6H14O4.C5H8O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-3-9-5-6-10-4-2-8;1-3-4(2)5(6)7/h3-10,16-17H,1-2H3;7-8H,1-6H2;3H,1-2H3,(H,6,7)
InChIKeyKNAUDWXHHZBJTB-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.47
Rot. Bonds10

About 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid

2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid (PubChem CID 67801336) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid
PubChem CID67801336
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC=C(C)C(=O)O.OCCOCCOCCO
InChIInChI=1S/C15H16O2.C6H14O4.C5H8O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-3-9-5-6-10-4-2-8;1-3-4(2)5(6)7/h3-10,16-17H,1-2H3;7-8H,1-6H2;3H,1-2H3,(H,6,7)
InChIKeyKNAUDWXHHZBJTB-UHFFFAOYSA-N
XLogP3.47
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(2-methylprop-2-enoic acid)
CID 67847985
bis(2-[2-(2-hydroxyethoxy)ethoxy]ethanol);2-methylbut-2-enoic acid;bis(2-methylprop-2-enoic acid)
CID 174624671
ethane-1,2-diol;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;2-methylbut-2-enoic acid;bis(2-methylprop-2-enoic acid)
CID 174938125
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158568782
2-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 15607829
2-(2-hydroxyethoxy)ethanol;2-methylbut-2-enoic acid;bis(2-methylprop-2-enoic acid);styrene
CID 67644333
benzene-1,4-diol;2,2-dimethylpropane-1,3-diol;2-(2-hydroxyethoxy)ethanol
CID 67171689
2-[2-[4-[2-[4-(2-ethoxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 176854878
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
1,1-bis(4-hydroxyphenyl)ethyl 2-methylbut-2-enoate
CID 66735022
2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate
CID 175123215

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid (CID 67801336) is 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC=C(C)C(=O)O.OCCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid?
The InChIKey is KNAUDWXHHZBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C6H14O4.C5H8O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;7-1-3-9-5-6-10-4-2-8;1-3-4(2)5(6)7/h3-10,16-17H,1-2H3;7-8H,1-6H2;3H,1-2H3,(H,6,7).
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid?
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid has a molecular weight of 478.58 g/mol, XLogP of 3.47, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid is sourced from PubChem (CID 67801336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).