3-(6-butoxyhexyl)benzene-1,2-diol

C16H26O3 — CID 154435441

IUPAC3-(6-butoxyhexyl)benzene-1,2-diol
SMILESCCCCOCCCCCCc1cccc(O)c1O
InChIInChI=1S/C16H26O3/c1-2-3-12-19-13-7-5-4-6-9-14-10-8-11-15(17)16(14)18/h8,10-11,17-18H,2-7,9,12-13H2,1H3
InChIKeyFQTLAYFGBPDRRD-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.02
Rot. Bonds10

About 3-(6-butoxyhexyl)benzene-1,2-diol

3-(6-butoxyhexyl)benzene-1,2-diol (PubChem CID 154435441) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(6-butoxyhexyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(6-butoxyhexyl)benzene-1,2-diol
PubChem CID154435441
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-(6-butoxyhexyl)benzene-1,2-diol
SMILESCCCCOCCCCCCc1cccc(O)c1O
InChIInChI=1S/C16H26O3/c1-2-3-12-19-13-7-5-4-6-9-14-10-8-11-15(17)16(14)18/h8,10-11,17-18H,2-7,9,12-13H2,1H3
InChIKeyFQTLAYFGBPDRRD-UHFFFAOYSA-N
XLogP4.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.02
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-(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
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-(6-butoxyhexyl)benzene-1,2-diol?
The IUPAC name of 3-(6-butoxyhexyl)benzene-1,2-diol (CID 154435441) is 3-(6-butoxyhexyl)benzene-1,2-diol.
What is the SMILES notation for 3-(6-butoxyhexyl)benzene-1,2-diol?
The canonical SMILES for 3-(6-butoxyhexyl)benzene-1,2-diol is CCCCOCCCCCCc1cccc(O)c1O.
What is the InChIKey of 3-(6-butoxyhexyl)benzene-1,2-diol?
The InChIKey is FQTLAYFGBPDRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-3-12-19-13-7-5-4-6-9-14-10-8-11-15(17)16(14)18/h8,10-11,17-18H,2-7,9,12-13H2,1H3.
What are the key properties of 3-(6-butoxyhexyl)benzene-1,2-diol?
3-(6-butoxyhexyl)benzene-1,2-diol has a molecular weight of 266.38 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxyhexyl)benzene-1,2-diol is sourced from PubChem (CID 154435441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).