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

C26H46O3 — CID 154435835

IUPAC3-(13-heptoxytridecyl)benzene-1,2-diol
SMILESCCCCCCCOCCCCCCCCCCCCCc1cccc(O)c1O
InChIInChI=1S/C26H46O3/c1-2-3-4-13-16-22-29-23-17-14-11-9-7-5-6-8-10-12-15-19-24-20-18-21-25(27)26(24)28/h18,20-21,27-28H,2-17,19,22-23H2,1H3
InChIKeyAEGBWIHUXMXYFF-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.92
Rot. Bonds20

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

3-(13-heptoxytridecyl)benzene-1,2-diol (PubChem CID 154435835) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 3-(13-heptoxytridecyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(13-heptoxytridecyl)benzene-1,2-diol
PubChem CID154435835
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name3-(13-heptoxytridecyl)benzene-1,2-diol
SMILESCCCCCCCOCCCCCCCCCCCCCc1cccc(O)c1O
InChIInChI=1S/C26H46O3/c1-2-3-4-13-16-22-29-23-17-14-11-9-7-5-6-8-10-12-15-19-24-20-18-21-25(27)26(24)28/h18,20-21,27-28H,2-17,19,22-23H2,1H3
InChIKeyAEGBWIHUXMXYFF-UHFFFAOYSA-N
XLogP7.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.92
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-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
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
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
ethoxyethane;2-octylphenol
CID 66605620
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
6-(9-hexoxynonyl)-2,3-dihydroxybenzoic acid
CID 69498679

Frequently Asked Questions

What is the IUPAC name of 3-(13-heptoxytridecyl)benzene-1,2-diol?
The IUPAC name of 3-(13-heptoxytridecyl)benzene-1,2-diol (CID 154435835) is 3-(13-heptoxytridecyl)benzene-1,2-diol.
What is the SMILES notation for 3-(13-heptoxytridecyl)benzene-1,2-diol?
The canonical SMILES for 3-(13-heptoxytridecyl)benzene-1,2-diol is CCCCCCCOCCCCCCCCCCCCCc1cccc(O)c1O.
What is the InChIKey of 3-(13-heptoxytridecyl)benzene-1,2-diol?
The InChIKey is AEGBWIHUXMXYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3/c1-2-3-4-13-16-22-29-23-17-14-11-9-7-5-6-8-10-12-15-19-24-20-18-21-25(27)26(24)28/h18,20-21,27-28H,2-17,19,22-23H2,1H3.
What are the key properties of 3-(13-heptoxytridecyl)benzene-1,2-diol?
3-(13-heptoxytridecyl)benzene-1,2-diol has a molecular weight of 406.65 g/mol, XLogP of 7.92, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-heptoxytridecyl)benzene-1,2-diol is sourced from PubChem (CID 154435835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).