3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile

C10H19NO5 — CID 177118275

IUPAC3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
SMILESCOCC(O)COCC(O)COCCC#N
InChIInChI=1S/C10H19NO5/c1-14-5-9(12)7-16-8-10(13)6-15-4-2-3-11/h9-10,12-13H,2,4-8H2,1H3
InChIKeyWEWOEKPBQJQZNI-UHFFFAOYSA-N
MW233.26 g/mol
LogP-0.70
Rot. Bonds10

About 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile

3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile (PubChem CID 177118275) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
PubChem CID177118275
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
SMILESCOCC(O)COCC(O)COCCC#N
InChIInChI=1S/C10H19NO5/c1-14-5-9(12)7-16-8-10(13)6-15-4-2-3-11/h9-10,12-13H,2,4-8H2,1H3
InChIKeyWEWOEKPBQJQZNI-UHFFFAOYSA-N
XLogP-0.70
TPSA91.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
CID 177262204
3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile
CID 177118299
[3-(2-cyanoethoxy)-2-hydroxypropyl] prop-2-enoate
CID 15685476
3-[2-hydroxy-3-(propan-2-ylamino)propoxy]propanenitrile;oxalic acid
CID 110181615
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-methoxypropan-2-ol
CID 88655335
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
CID 177262276
CID 177262276
3-methoxypropanenitrile
CID 161061289
1-methoxy-3-[3-(2-methoxyethoxy)propoxy]propan-2-ol
CID 107508453
3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile
CID 20747913
ethane;3-methoxypropanenitrile
CID 142187534

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile?
The IUPAC name of 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile (CID 177118275) is 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile?
The canonical SMILES for 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile is COCC(O)COCC(O)COCCC#N.
What is the InChIKey of 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile?
The InChIKey is WEWOEKPBQJQZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5/c1-14-5-9(12)7-16-8-10(13)6-15-4-2-3-11/h9-10,12-13H,2,4-8H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile?
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile has a molecular weight of 233.26 g/mol, XLogP of -0.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile is sourced from PubChem (CID 177118275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).