1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)

C34H50O8 — CID 161100120

IUPAC1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)
SMILESC=COC(C)OC=C.Cc1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1.Cc1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C14H20O3.C6H10O2/c2*1-9-7-10(5-6-12(15)16)13(17)11(8-9)14(2,3)4;1-4-7-6(3)8-5-2/h2*7-8,17H,5-6H2,1-4H3,(H,15,16);4-6H,1-2H2,3H3
InChIKeyUIHRBXYKIPMWSV-UHFFFAOYSA-N
MW586.77 g/mol
LogP7.68
Rot. Bonds10

About 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)

1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid) (PubChem CID 161100120) has the molecular formula C34H50O8 and a molecular weight of 586.77 g/mol. Its IUPAC name is 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid).

Molecular Properties

Compound Name1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)
PubChem CID161100120
Molecular FormulaC34H50O8
Molecular Weight586.77 g/mol
Exact Mass586.35
IUPAC Name1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)
SMILESC=COC(C)OC=C.Cc1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1.Cc1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C14H20O3.C6H10O2/c2*1-9-7-10(5-6-12(15)16)13(17)11(8-9)14(2,3)4;1-4-7-6(3)8-5-2/h2*7-8,17H,5-6H2,1-4H3,(H,15,16);4-6H,1-2H2,3H3
InChIKeyUIHRBXYKIPMWSV-UHFFFAOYSA-N
XLogP7.68
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]-4-methylphenol
CID 24841439
2-[2-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoyloxy]ethoxymethoxy]ethyl 3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoate
CID 158695693
2-tert-butyl-6-[10-(3-tert-butyl-2-hydroxy-5-methylphenyl)decyl]-4-methylphenol
CID 21053639
2-tert-butyl-6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)ethyl]-4-methylphenol;dichlorotitanium
CID 11027093
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
5-[3-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-hydroxyphenyl]-2-methylidenepentanoic acid
CID 21107860
2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid
CID 175171517
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
2-(2-aminopropyl)-6-tert-butyl-4-methylphenol
CID 117317029

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)?
The IUPAC name of 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid) (CID 161100120) is 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid).
What is the SMILES notation for 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)?
The canonical SMILES for 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid) is C=COC(C)OC=C.Cc1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1.Cc1cc(CCC(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)?
The InChIKey is UIHRBXYKIPMWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O3.C6H10O2/c2*1-9-7-10(5-6-12(15)16)13(17)11(8-9)14(2,3)4;1-4-7-6(3)8-5-2/h2*7-8,17H,5-6H2,1-4H3,(H,15,16);4-6H,1-2H2,3H3.
What are the key properties of 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid)?
1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid) has a molecular weight of 586.77 g/mol, XLogP of 7.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(ethenoxy)ethane;bis(3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid) is sourced from PubChem (CID 161100120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).