5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol

C15H24O5 — CID 146666211

IUPAC5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol
SMILESCCCCCCCCOC(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H24O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,15-19H,2-8H2,1H3
InChIKeyKIFHOWNKAPMDTM-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.17
Rot. Bonds9

About 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol

5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol (PubChem CID 146666211) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol
PubChem CID146666211
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol
SMILESCCCCCCCCOC(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H24O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,15-19H,2-8H2,1H3
InChIKeyKIFHOWNKAPMDTM-UHFFFAOYSA-N
XLogP3.17
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
icosoxymethanediol
CID 175975847
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
1-undecoxybutan-1-ol
CID 139971924
1-heptacontoxyethanol
CID 169098461
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
5-hexylbenzene-1,2,3-triol
CID 54026211
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
1-undecoxypropan-1-ol
CID 139971923

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol?
The IUPAC name of 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol (CID 146666211) is 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol is CCCCCCCCOC(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol?
The InChIKey is KIFHOWNKAPMDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,15-19H,2-8H2,1H3.
What are the key properties of 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol?
5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol has a molecular weight of 284.35 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(octoxy)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 146666211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).