(2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid

C13H18O3 — CID 67776596

IUPAC(2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@@H]1CCC2=C1C=CC(O)C2
InChIInChI=1S/C13H18O3/c1-2-10(13(15)16)12-5-3-8-7-9(14)4-6-11(8)12/h4,6,9-10,12,14H,2-3,5,7H2,1H3,(H,15,16)/t9?,10-,12-/m0/s1
InChIKeyRCYPHPXWPZFFGN-CIZBPJNJSA-N
MW222.28 g/mol
LogP2.12
Rot. Bonds3

About (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid

(2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid (PubChem CID 67776596) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid
PubChem CID67776596
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@@H]1CCC2=C1C=CC(O)C2
InChIInChI=1S/C13H18O3/c1-2-10(13(15)16)12-5-3-8-7-9(14)4-6-11(8)12/h4,6,9-10,12,14H,2-3,5,7H2,1H3,(H,15,16)/t9?,10-,12-/m0/s1
InChIKeyRCYPHPXWPZFFGN-CIZBPJNJSA-N
XLogP2.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid (CID 67776596) is (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid is CC[C@H](C(=O)O)[C@@H]1CCC2=C1C=CC(O)C2.
What is the InChIKey of (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid?
The InChIKey is RCYPHPXWPZFFGN-CIZBPJNJSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-10(13(15)16)12-5-3-8-7-9(14)4-6-11(8)12/h4,6,9-10,12,14H,2-3,5,7H2,1H3,(H,15,16)/t9?,10-,12-/m0/s1.
What are the key properties of (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid?
(2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid is sourced from PubChem (CID 67776596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).