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

C15H27NO6 — CID 177118299

IUPAC3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile
SMILESCOCC(O)COCC(COCCC#N)OC1CCCCO1
InChIInChI=1S/C15H27NO6/c1-18-9-13(17)10-20-12-14(11-19-7-4-6-16)22-15-5-2-3-8-21-15/h13-15,17H,2-5,7-12H2,1H3
InChIKeyLVVDCIBKJNCOIG-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.85
Rot. Bonds12

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

3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile (PubChem CID 177118299) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile
PubChem CID177118299
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile
SMILESCOCC(O)COCC(COCCC#N)OC1CCCCO1
InChIInChI=1S/C15H27NO6/c1-18-9-13(17)10-20-12-14(11-19-7-4-6-16)22-15-5-2-3-8-21-15/h13-15,17H,2-5,7-12H2,1H3
InChIKeyLVVDCIBKJNCOIG-UHFFFAOYSA-N
XLogP0.85
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
1-methanidyloxy-3-[2-(oxan-2-yloxy)-3-[2-(oxan-2-yloxy)ethoxy]propoxy]propan-2-ol;methanol;rutherfordium
CID 177262177
1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
CID 171403121
1-methanidyloxy-3-[2-(oxan-2-yloxy)-3-prop-2-enoxypropoxy]propan-2-ol;methanol;bis(rutherfordium)
CID 177273983
1,3-bis(2-chloroethoxy)propan-2-ol;2-[1,3-bis(2-chloroethoxy)propan-2-yloxy]oxane;3,4-dihydro-2H-pyran
CID 163495898
3-(oxan-2-yloxy)-4-propoxybutan-1-amine
CID 23468125
2-[1,3-bis(but-3-enoxy)propan-2-yloxy]oxane
CID 177262162
2-[2-methoxy-1-(oxiran-2-yl)ethoxy]oxane
CID 177274035
1-methoxy-3-[4-(oxiran-2-ylmethoxy)butoxy]propan-2-ol;2-[4-(oxiran-2-ylmethoxy)butoxymethyl]oxirane
CID 162098827
3-(oxan-2-yloxy)oct-7-enenitrile
CID 23468091
2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59440780
(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid
CID 154928929

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile?
The IUPAC name of 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile (CID 177118299) is 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile.
What is the SMILES notation for 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile?
The canonical SMILES for 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile is COCC(O)COCC(COCCC#N)OC1CCCCO1.
What is the InChIKey of 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile?
The InChIKey is LVVDCIBKJNCOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-18-9-13(17)10-20-12-14(11-19-7-4-6-16)22-15-5-2-3-8-21-15/h13-15,17H,2-5,7-12H2,1H3.
What are the key properties of 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile?
3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile has a molecular weight of 317.38 g/mol, XLogP of 0.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxy-3-methoxypropoxy)-2-(oxan-2-yloxy)propoxy]propanenitrile is sourced from PubChem (CID 177118299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).