4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol

C20H26O4 — CID 139838646

IUPAC4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol
SMILESCCCCCCC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C20H26O4/c1-3-4-5-6-13-20(2,14-7-9-15(21)10-8-14)16-11-12-17(22)19(24)18(16)23/h7-12,21-24H,3-6,13H2,1-2H3
InChIKeyKZXFCXDEYZXKQN-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.79
Rot. Bonds7

About 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol

4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol (PubChem CID 139838646) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol
PubChem CID139838646
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol
SMILESCCCCCCC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C20H26O4/c1-3-4-5-6-13-20(2,14-7-9-15(21)10-8-14)16-11-12-17(22)19(24)18(16)23/h7-12,21-24H,3-6,13H2,1-2H3
InChIKeyKZXFCXDEYZXKQN-UHFFFAOYSA-N
XLogP4.79
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol (CID 139838646) is 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol is CCCCCCC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol?
The InChIKey is KZXFCXDEYZXKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-3-4-5-6-13-20(2,14-7-9-15(21)10-8-14)16-11-12-17(22)19(24)18(16)23/h7-12,21-24H,3-6,13H2,1-2H3.
What are the key properties of 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol?
4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol has a molecular weight of 330.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)octan-2-yl]benzene-1,2,3-triol is sourced from PubChem (CID 139838646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).