4-butyl-3-tridecoxybenzene-1,2-diol

C23H40O3 — CID 154435321

IUPAC4-butyl-3-tridecoxybenzene-1,2-diol
SMILESCCCCCCCCCCCCCOc1c(CCCC)ccc(O)c1O
InChIInChI=1S/C23H40O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-26-23-20(16-6-4-2)17-18-21(24)22(23)25/h17-18,24-25H,3-16,19H2,1-2H3
InChIKeyVKSBHAMLBFKHFZ-UHFFFAOYSA-N
MW364.57 g/mol
LogP7.13
Rot. Bonds16

About 4-butyl-3-tridecoxybenzene-1,2-diol

4-butyl-3-tridecoxybenzene-1,2-diol (PubChem CID 154435321) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 4-butyl-3-tridecoxybenzene-1,2-diol.

Molecular Properties

Compound Name4-butyl-3-tridecoxybenzene-1,2-diol
PubChem CID154435321
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name4-butyl-3-tridecoxybenzene-1,2-diol
SMILESCCCCCCCCCCCCCOc1c(CCCC)ccc(O)c1O
InChIInChI=1S/C23H40O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-26-23-20(16-6-4-2)17-18-21(24)22(23)25/h17-18,24-25H,3-16,19H2,1-2H3
InChIKeyVKSBHAMLBFKHFZ-UHFFFAOYSA-N
XLogP7.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexyl-3-propoxybenzene-1,2-diol
CID 154435439
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
CID 69498817
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
2-butyl-4-dodecoxyphenol
CID 70607238
3-hexoxy-4,5-dipropylbenzene-1,2-diol
CID 154435208
3-nonoxy-4,5-dipropylbenzene-1,2-diol
CID 154435214
3-heptoxy-4,5-dipropylbenzene-1,2-diol
CID 154435210
2,3,4-tridodecoxyphenol
CID 67180426
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-tridecoxybenzene-1,2-diol?
The IUPAC name of 4-butyl-3-tridecoxybenzene-1,2-diol (CID 154435321) is 4-butyl-3-tridecoxybenzene-1,2-diol.
What is the SMILES notation for 4-butyl-3-tridecoxybenzene-1,2-diol?
The canonical SMILES for 4-butyl-3-tridecoxybenzene-1,2-diol is CCCCCCCCCCCCCOc1c(CCCC)ccc(O)c1O.
What is the InChIKey of 4-butyl-3-tridecoxybenzene-1,2-diol?
The InChIKey is VKSBHAMLBFKHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-26-23-20(16-6-4-2)17-18-21(24)22(23)25/h17-18,24-25H,3-16,19H2,1-2H3.
What are the key properties of 4-butyl-3-tridecoxybenzene-1,2-diol?
4-butyl-3-tridecoxybenzene-1,2-diol has a molecular weight of 364.57 g/mol, XLogP of 7.13, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-tridecoxybenzene-1,2-diol is sourced from PubChem (CID 154435321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).