sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate

C13H15NaO3 — CID 23703653

IUPACsodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate
SMILESO=C([O-])CCC(O)c1ccc2c(c1)CCC2.[Na+]
InChIInChI=1S/C13H16O3.Na/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11;/h4-5,8,12,14H,1-3,6-7H2,(H,15,16);/q;+1/p-1
InChIKeyPUMPXLOMZNCQOD-UHFFFAOYSA-M
MW242.25 g/mol
LogP-2.26
Rot. Bonds4

About sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate

sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate (PubChem CID 23703653) has the molecular formula C13H15NaO3 and a molecular weight of 242.25 g/mol. Its IUPAC name is sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate.

Molecular Properties

Compound Namesodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate
PubChem CID23703653
Molecular FormulaC13H15NaO3
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Namesodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate
SMILESO=C([O-])CCC(O)c1ccc2c(c1)CCC2.[Na+]
InChIInChI=1S/C13H16O3.Na/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11;/h4-5,8,12,14H,1-3,6-7H2,(H,15,16);/q;+1/p-1
InChIKeyPUMPXLOMZNCQOD-UHFFFAOYSA-M
XLogP-2.26
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-sulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-ol
CID 116830936
1-(2,3-dihydro-1H-inden-5-yl)-4,4-dimethylpentan-1-ol
CID 115791341
(1S)-2-amino-1-(2,3-dihydro-1H-inden-5-yl)ethanol
CID 83001263
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
3-amino-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propan-1-ol
CID 84684971
3-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-ol
CID 116831085
4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297695
1-(2,3-dihydro-1H-inden-5-yl)-3-(furan-2-yl)propan-1-ol
CID 114195082
N-[2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]-2,2-dimethylpropanamide
CID 82121740
N-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 82116189
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
3-(2,3-dihydro-1H-inden-5-yl)hexanoic acid
CID 82045624

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate?
The IUPAC name of sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate (CID 23703653) is sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate.
What is the SMILES notation for sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate?
The canonical SMILES for sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate is O=C([O-])CCC(O)c1ccc2c(c1)CCC2.[Na+].
What is the InChIKey of sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate?
The InChIKey is PUMPXLOMZNCQOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O3.Na/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11;/h4-5,8,12,14H,1-3,6-7H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate?
sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate has a molecular weight of 242.25 g/mol, XLogP of -2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxybutanoate is sourced from PubChem (CID 23703653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).