[6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate

C13H16O4 — CID 67758783

IUPAC[6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc2c1CCC(CO)C2
InChIInChI=1S/C13H16O4/c14-7-9-4-5-11-10(6-9)2-1-3-12(11)17-13(16)8-15/h1-3,9,14-15H,4-8H2
InChIKeyLZIQJYNUWZILLJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.68
Rot. Bonds3

About [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate

[6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate (PubChem CID 67758783) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
PubChem CID67758783
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc2c1CCC(CO)C2
InChIInChI=1S/C13H16O4/c14-7-9-4-5-11-10(6-9)2-1-3-12(11)17-13(16)8-15/h1-3,9,14-15H,4-8H2
InChIKeyLZIQJYNUWZILLJ-UHFFFAOYSA-N
XLogP0.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The IUPAC name of [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate (CID 67758783) is [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate.
What is the SMILES notation for [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The canonical SMILES for [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate is O=C(CO)Oc1cccc2c1CCC(CO)C2.
What is the InChIKey of [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
The InChIKey is LZIQJYNUWZILLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-7-9-4-5-11-10(6-9)2-1-3-12(11)17-13(16)8-15/h1-3,9,14-15H,4-8H2.
What are the key properties of [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate?
[6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate has a molecular weight of 236.27 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate is sourced from PubChem (CID 67758783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).