3-(13-butoxytridecyl)benzene-1,2-diol

C23H40O3 — CID 154435829

IUPAC3-(13-butoxytridecyl)benzene-1,2-diol
SMILESCCCCOCCCCCCCCCCCCCc1cccc(O)c1O
InChIInChI=1S/C23H40O3/c1-2-3-19-26-20-14-12-10-8-6-4-5-7-9-11-13-16-21-17-15-18-22(24)23(21)25/h15,17-18,24-25H,2-14,16,19-20H2,1H3
InChIKeyUPRHVTRSVOOOQL-UHFFFAOYSA-N
MW364.57 g/mol
LogP6.75
Rot. Bonds17

About 3-(13-butoxytridecyl)benzene-1,2-diol

3-(13-butoxytridecyl)benzene-1,2-diol (PubChem CID 154435829) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 3-(13-butoxytridecyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(13-butoxytridecyl)benzene-1,2-diol
PubChem CID154435829
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name3-(13-butoxytridecyl)benzene-1,2-diol
SMILESCCCCOCCCCCCCCCCCCCc1cccc(O)c1O
InChIInChI=1S/C23H40O3/c1-2-3-19-26-20-14-12-10-8-6-4-5-7-9-11-13-16-21-17-15-18-22(24)23(21)25/h15,17-18,24-25H,2-14,16,19-20H2,1H3
InChIKeyUPRHVTRSVOOOQL-UHFFFAOYSA-N
XLogP6.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.75
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

3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
3-(2-decoxyethyl)benzene-1,2-diol
CID 154435142
3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
CID 154435642
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid
CID 69498453
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
3-(8,8-dipropoxyoctyl)benzene-1,2-diol
CID 154435636
3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
CID 6446932
ethoxyethane;2-octylphenol
CID 66605620

Frequently Asked Questions

What is the IUPAC name of 3-(13-butoxytridecyl)benzene-1,2-diol?
The IUPAC name of 3-(13-butoxytridecyl)benzene-1,2-diol (CID 154435829) is 3-(13-butoxytridecyl)benzene-1,2-diol.
What is the SMILES notation for 3-(13-butoxytridecyl)benzene-1,2-diol?
The canonical SMILES for 3-(13-butoxytridecyl)benzene-1,2-diol is CCCCOCCCCCCCCCCCCCc1cccc(O)c1O.
What is the InChIKey of 3-(13-butoxytridecyl)benzene-1,2-diol?
The InChIKey is UPRHVTRSVOOOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-2-3-19-26-20-14-12-10-8-6-4-5-7-9-11-13-16-21-17-15-18-22(24)23(21)25/h15,17-18,24-25H,2-14,16,19-20H2,1H3.
What are the key properties of 3-(13-butoxytridecyl)benzene-1,2-diol?
3-(13-butoxytridecyl)benzene-1,2-diol has a molecular weight of 364.57 g/mol, XLogP of 6.75, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-butoxytridecyl)benzene-1,2-diol is sourced from PubChem (CID 154435829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).