[1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate

C13H16O4 — CID 57046724

IUPAC[1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc2c1CCC2CCO
InChIInChI=1S/C13H16O4/c14-7-6-9-4-5-11-10(9)2-1-3-12(11)17-13(16)8-15/h1-3,9,14-15H,4-8H2
InChIKeyCFXXFULPNSOYTI-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.00
Rot. Bonds4

About [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate

[1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate (PubChem CID 57046724) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
PubChem CID57046724
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc2c1CCC2CCO
InChIInChI=1S/C13H16O4/c14-7-6-9-4-5-11-10(9)2-1-3-12(11)17-13(16)8-15/h1-3,9,14-15H,4-8H2
InChIKeyCFXXFULPNSOYTI-UHFFFAOYSA-N
XLogP1.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[3-(dibenzylamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
CID 67758630
[5-[3-amino-2-(benzhydrylideneamino)-3-oxopropyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
CID 57034459
[6-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
CID 67758783
[5-[2-[(3-phenyl-3-pyridin-3-ylpropanoyl)amino]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-hydroxyacetate
CID 67758811
[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanol
CID 10535755
3-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]pentanediamide
CID 44598774
(2-hydroxyphenyl) 2-hydroxyacetate
CID 54356800
1-[4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazin-1-yl]ethanone
CID 10830296
methyl (1R)-1-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 124673429
methyl 2-(4-bromo-2,3-dihydro-1H-inden-1-yl)acetate
CID 131278593
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
2-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxy]-1-piperidin-1-ylethanone
CID 63090647

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate?
The IUPAC name of [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate (CID 57046724) is [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate.
What is the SMILES notation for [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate?
The canonical SMILES for [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate is O=C(CO)Oc1cccc2c1CCC2CCO.
What is the InChIKey of [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate?
The InChIKey is CFXXFULPNSOYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-7-6-9-4-5-11-10(9)2-1-3-12(11)17-13(16)8-15/h1-3,9,14-15H,4-8H2.
What are the key properties of [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate?
[1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate has a molecular weight of 236.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)-2,3-dihydro-1H-inden-4-yl] 2-hydroxyacetate is sourced from PubChem (CID 57046724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).