acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile

C16H29NO13 — CID 173012623

IUPACacetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N#CCCOC[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C8H13NO5.4C2H4O2/c9-2-1-3-14-5-7(12)8(13)6(11)4-10;4*1-2(3)4/h4,6-8,11-13H,1,3,5H2;4*1H3,(H,3,4)/t6-,7-,8+;;;;/m1..../s1
InChIKeyXEGVWXIBLMUAJJ-VGHDQRMLSA-N
MW443.40 g/mol
LogP-1.44
Rot. Bonds7

About acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile

acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile (PubChem CID 173012623) has the molecular formula C16H29NO13 and a molecular weight of 443.40 g/mol. Its IUPAC name is acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile.

Molecular Properties

Compound Nameacetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile
PubChem CID173012623
Molecular FormulaC16H29NO13
Molecular Weight443.40 g/mol
Exact Mass443.16
IUPAC Nameacetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N#CCCOC[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C8H13NO5.4C2H4O2/c9-2-1-3-14-5-7(12)8(13)6(11)4-10;4*1-2(3)4/h4,6-8,11-13H,1,3,5H2;4*1H3,(H,3,4)/t6-,7-,8+;;;;/m1..../s1
InChIKeyXEGVWXIBLMUAJJ-VGHDQRMLSA-N
XLogP-1.44
TPSA259.98 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 5-1.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile?
The IUPAC name of acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile (CID 173012623) is acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile.
What is the SMILES notation for acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile?
The canonical SMILES for acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N#CCCOC[C@@H](O)[C@@H](O)[C@H](O)C=O.
What is the InChIKey of acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile?
The InChIKey is XEGVWXIBLMUAJJ-VGHDQRMLSA-N. The full InChI is InChI=1S/C8H13NO5.4C2H4O2/c9-2-1-3-14-5-7(12)8(13)6(11)4-10;4*1-2(3)4/h4,6-8,11-13H,1,3,5H2;4*1H3,(H,3,4)/t6-,7-,8+;;;;/m1..../s1.
What are the key properties of acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile?
acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile has a molecular weight of 443.40 g/mol, XLogP of -1.44, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile is sourced from PubChem (CID 173012623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).