4,5-didecylbenzene-1,2-diol

C26H46O2 — CID 15667809

IUPAC4,5-didecylbenzene-1,2-diol
SMILESCCCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCCC
InChIInChI=1S/C26H46O2/c1-3-5-7-9-11-13-15-17-19-23-21-25(27)26(28)22-24(23)20-18-16-14-12-10-8-6-4-2/h21-22,27-28H,3-20H2,1-2H3
InChIKeyZNUGDZASQKYQAR-UHFFFAOYSA-N
MW390.65 g/mol
LogP8.46
Rot. Bonds18

About 4,5-didecylbenzene-1,2-diol

4,5-didecylbenzene-1,2-diol (PubChem CID 15667809) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is 4,5-didecylbenzene-1,2-diol.

Molecular Properties

Compound Name4,5-didecylbenzene-1,2-diol
PubChem CID15667809
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name4,5-didecylbenzene-1,2-diol
SMILESCCCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCCC
InChIInChI=1S/C26H46O2/c1-3-5-7-9-11-13-15-17-19-23-21-25(27)26(28)22-24(23)20-18-16-14-12-10-8-6-4-2/h21-22,27-28H,3-20H2,1-2H3
InChIKeyZNUGDZASQKYQAR-UHFFFAOYSA-N
XLogP8.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2-tridecylbenzene-1,4-diol
CID 19033717
2,4-dimethyl-5-pentadecylphenol
CID 166008290
2,3,4,5-tetradodecylphenol
CID 21465809
4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
CID 135213419
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
2,4-diiodo-5-pentadecylphenol
CID 11953468
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
CID 70369806
CID 70369806
4-nonyl-2-pentylphenol
CID 86162849
2,3,5-triheptylbenzene-1,4-diol
CID 139946372

Frequently Asked Questions

What is the IUPAC name of 4,5-didecylbenzene-1,2-diol?
The IUPAC name of 4,5-didecylbenzene-1,2-diol (CID 15667809) is 4,5-didecylbenzene-1,2-diol.
What is the SMILES notation for 4,5-didecylbenzene-1,2-diol?
The canonical SMILES for 4,5-didecylbenzene-1,2-diol is CCCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCCC.
What is the InChIKey of 4,5-didecylbenzene-1,2-diol?
The InChIKey is ZNUGDZASQKYQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-3-5-7-9-11-13-15-17-19-23-21-25(27)26(28)22-24(23)20-18-16-14-12-10-8-6-4-2/h21-22,27-28H,3-20H2,1-2H3.
What are the key properties of 4,5-didecylbenzene-1,2-diol?
4,5-didecylbenzene-1,2-diol has a molecular weight of 390.65 g/mol, XLogP of 8.46, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didecylbenzene-1,2-diol is sourced from PubChem (CID 15667809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).