2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)

C34H54O9 — CID 67877072

IUPAC2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)
SMILESCC(C)Cc1cc(CCCCC(=O)O)ccc1O.CC(C)Cc1cc(CCCCC(=O)O)ccc1O.OCCOCCO
InChIInChI=1S/2C15H22O3.C4H10O3/c2*1-11(2)9-13-10-12(7-8-14(13)16)5-3-4-6-15(17)18;5-1-3-7-4-2-6/h2*7-8,10-11,16H,3-6,9H2,1-2H3,(H,17,18);5-6H,1-4H2
InChIKeyMYVHBMLQRNKMMQ-UHFFFAOYSA-N
MW606.80 g/mol
LogP5.76
Rot. Bonds18

About 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)

2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid) (PubChem CID 67877072) has the molecular formula C34H54O9 and a molecular weight of 606.80 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid).

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)
PubChem CID67877072
Molecular FormulaC34H54O9
Molecular Weight606.80 g/mol
Exact Mass606.38
IUPAC Name2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)
SMILESCC(C)Cc1cc(CCCCC(=O)O)ccc1O.CC(C)Cc1cc(CCCCC(=O)O)ccc1O.OCCOCCO
InChIInChI=1S/2C15H22O3.C4H10O3/c2*1-11(2)9-13-10-12(7-8-14(13)16)5-3-4-6-15(17)18;5-1-3-7-4-2-6/h2*7-8,10-11,16H,3-6,9H2,1-2H3,(H,17,18);5-6H,1-4H2
InChIKeyMYVHBMLQRNKMMQ-UHFFFAOYSA-N
XLogP5.76
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 55.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-nonylphenol
CID 23293321
4-[2-[4-hydroxy-3-(2-methylpropyl)phenyl]ethyl]benzene-1,2-diol
CID 70877694
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol
CID 22003355
bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
CID 159827287
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
5-[3-(3-ethoxy-3-oxopropyl)-4-(6-hydroxyhexyl)phenyl]pentanoic acid
CID 19922046
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol
CID 170852140
4-[3-(2-hydroxyethoxy)propyl]-2-methoxyphenol
CID 11356573
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)?
The IUPAC name of 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid) (CID 67877072) is 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid).
What is the SMILES notation for 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)?
The canonical SMILES for 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid) is CC(C)Cc1cc(CCCCC(=O)O)ccc1O.CC(C)Cc1cc(CCCCC(=O)O)ccc1O.OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)?
The InChIKey is MYVHBMLQRNKMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22O3.C4H10O3/c2*1-11(2)9-13-10-12(7-8-14(13)16)5-3-4-6-15(17)18;5-1-3-7-4-2-6/h2*7-8,10-11,16H,3-6,9H2,1-2H3,(H,17,18);5-6H,1-4H2.
What are the key properties of 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid)?
2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid) has a molecular weight of 606.80 g/mol, XLogP of 5.76, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethanol;bis(5-[4-hydroxy-3-(2-methylpropyl)phenyl]pentanoic acid) is sourced from PubChem (CID 67877072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).