(2S)-2-(hydroxymethyl)pentanedioate

C6H8O5-2 — CID 25244921

IUPAC(2S)-2-(hydroxymethyl)pentanedioate
SMILESO=C([O-])CC[C@@H](CO)C(=O)[O-]
InChIInChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1
InChIKeyXPQIPNORJZZYPV-BYPYZUCNSA-L
MW160.12 g/mol
LogP-3.13
Rot. Bonds5

About (2S)-2-(hydroxymethyl)pentanedioate

(2S)-2-(hydroxymethyl)pentanedioate (PubChem CID 25244921) has the molecular formula C6H8O5-2 and a molecular weight of 160.12 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)pentanedioate.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)pentanedioate
PubChem CID25244921
Molecular FormulaC6H8O5-2
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name(2S)-2-(hydroxymethyl)pentanedioate
SMILESO=C([O-])CC[C@@H](CO)C(=O)[O-]
InChIInChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1
InChIKeyXPQIPNORJZZYPV-BYPYZUCNSA-L
XLogP-3.13
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)pentanedioate?
The IUPAC name of (2S)-2-(hydroxymethyl)pentanedioate (CID 25244921) is (2S)-2-(hydroxymethyl)pentanedioate.
What is the SMILES notation for (2S)-2-(hydroxymethyl)pentanedioate?
The canonical SMILES for (2S)-2-(hydroxymethyl)pentanedioate is O=C([O-])CC[C@@H](CO)C(=O)[O-].
What is the InChIKey of (2S)-2-(hydroxymethyl)pentanedioate?
The InChIKey is XPQIPNORJZZYPV-BYPYZUCNSA-L. The full InChI is InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)pentanedioate?
(2S)-2-(hydroxymethyl)pentanedioate has a molecular weight of 160.12 g/mol, XLogP of -3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)pentanedioate is sourced from PubChem (CID 25244921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).