4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol

C23H40O5 — CID 135213419

IUPAC4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
SMILESCCCCCCCCc1cc(O)c(O)cc1COCCOCCOCCCC
InChIInChI=1S/C23H40O5/c1-3-5-7-8-9-10-11-20-17-22(24)23(25)18-21(20)19-28-16-15-27-14-13-26-12-6-4-2/h17-18,24-25H,3-16,19H2,1-2H3
InChIKeyKELFDQLGONFSNM-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.35
Rot. Bonds18

About 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol

4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol (PubChem CID 135213419) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
PubChem CID135213419
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
SMILESCCCCCCCCc1cc(O)c(O)cc1COCCOCCOCCCC
InChIInChI=1S/C23H40O5/c1-3-5-7-8-9-10-11-20-17-22(24)23(25)18-21(20)19-28-16-15-27-14-13-26-12-6-4-2/h17-18,24-25H,3-16,19H2,1-2H3
InChIKeyKELFDQLGONFSNM-UHFFFAOYSA-N
XLogP5.35
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4,5-didecylbenzene-1,2-diol
CID 15667809
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4-nonylphenol
CID 23293321
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2-nonyl-4-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenol
CID 139748771
4-butoxy-2-octadecylphenol
CID 21499280
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;ethanol
CID 68583308
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;tungsten
CID 87115513
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole;niobium
CID 87087523

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol?
The IUPAC name of 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol (CID 135213419) is 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol.
What is the SMILES notation for 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol?
The canonical SMILES for 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol is CCCCCCCCc1cc(O)c(O)cc1COCCOCCOCCCC.
What is the InChIKey of 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol?
The InChIKey is KELFDQLGONFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O5/c1-3-5-7-8-9-10-11-20-17-22(24)23(25)18-21(20)19-28-16-15-27-14-13-26-12-6-4-2/h17-18,24-25H,3-16,19H2,1-2H3.
What are the key properties of 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol?
4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol has a molecular weight of 396.57 g/mol, XLogP of 5.35, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol is sourced from PubChem (CID 135213419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).