3-undecan-2-ylbenzene-1,2-diol

C17H28O2 — CID 139758320

IUPAC3-undecan-2-ylbenzene-1,2-diol
SMILESCCCCCCCCCC(C)c1cccc(O)c1O
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-11-14(2)15-12-10-13-16(18)17(15)19/h10,12-14,18-19H,3-9,11H2,1-2H3
InChIKeyKQPCJJDRZKATLW-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.34
Rot. Bonds9

About 3-undecan-2-ylbenzene-1,2-diol

3-undecan-2-ylbenzene-1,2-diol (PubChem CID 139758320) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-undecan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Name3-undecan-2-ylbenzene-1,2-diol
PubChem CID139758320
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name3-undecan-2-ylbenzene-1,2-diol
SMILESCCCCCCCCCC(C)c1cccc(O)c1O
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-11-14(2)15-12-10-13-16(18)17(15)19/h10,12-14,18-19H,3-9,11H2,1-2H3
InChIKeyKQPCJJDRZKATLW-UHFFFAOYSA-N
XLogP5.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.34
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

3-[(1R)-1-aminohexyl]benzene-1,2-diol
CID 171200995
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
2-pentadecan-6-ylphenol
CID 66865451
4-butyl-2,6-di(icosan-2-yl)phenol
CID 21499273
2,6-di(hexadecan-2-yl)-4-propylphenol
CID 21499301
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
2-(2-methyltetradecan-3-yl)phenol
CID 66867142
3-[(1S)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171220529
3-[(1R)-1-aminopentyl]benzene-1,2-diol;hydrochloride
CID 171200994
1-bromo-2-heptan-2-ylbenzene
CID 59216916

Frequently Asked Questions

What is the IUPAC name of 3-undecan-2-ylbenzene-1,2-diol?
The IUPAC name of 3-undecan-2-ylbenzene-1,2-diol (CID 139758320) is 3-undecan-2-ylbenzene-1,2-diol.
What is the SMILES notation for 3-undecan-2-ylbenzene-1,2-diol?
The canonical SMILES for 3-undecan-2-ylbenzene-1,2-diol is CCCCCCCCCC(C)c1cccc(O)c1O.
What is the InChIKey of 3-undecan-2-ylbenzene-1,2-diol?
The InChIKey is KQPCJJDRZKATLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-11-14(2)15-12-10-13-16(18)17(15)19/h10,12-14,18-19H,3-9,11H2,1-2H3.
What are the key properties of 3-undecan-2-ylbenzene-1,2-diol?
3-undecan-2-ylbenzene-1,2-diol has a molecular weight of 264.41 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 139758320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).