(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid

C8H12O7 — CID 24892803

IUPAC(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid
SMILESO=C(O)CCCC(C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4?,6-/m1/s1
InChIKeyKVEBLTAWTCBJNF-BAFYGKSASA-N
MW220.18 g/mol
LogP-0.61
Rot. Bonds7

About (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid

(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid (PubChem CID 24892803) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid
PubChem CID24892803
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid
SMILESO=C(O)CCCC(C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4?,6-/m1/s1
InChIKeyKVEBLTAWTCBJNF-BAFYGKSASA-N
XLogP-0.61
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid (CID 24892803) is (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid is O=C(O)CCCC(C(=O)O)[C@@H](O)C(=O)O.
What is the InChIKey of (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid?
The InChIKey is KVEBLTAWTCBJNF-BAFYGKSASA-N. The full InChI is InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4?,6-/m1/s1.
What are the key properties of (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid?
(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid has a molecular weight of 220.18 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid is sourced from PubChem (CID 24892803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).