1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol

C21H40O7 — CID 171403121

IUPAC1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
SMILESOC(COCCCCOC1CCCCO1)COCCCCOC1CCCCO1
InChIInChI=1S/C21H40O7/c22-19(17-23-11-5-7-15-27-20-9-1-3-13-25-20)18-24-12-6-8-16-28-21-10-2-4-14-26-21/h19-22H,1-18H2
InChIKeyVMKQUSOQAIDFCY-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.03
Rot. Bonds16

About 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol

1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol (PubChem CID 171403121) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
PubChem CID171403121
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Name1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
SMILESOC(COCCCCOC1CCCCO1)COCCCCOC1CCCCO1
InChIInChI=1S/C21H40O7/c22-19(17-23-11-5-7-15-27-20-9-1-3-13-25-20)18-24-12-6-8-16-28-21-10-2-4-14-26-21/h19-22H,1-18H2
InChIKeyVMKQUSOQAIDFCY-UHFFFAOYSA-N
XLogP3.03
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.03
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

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CID 155771365
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1-methanidyloxy-3-[2-(oxan-2-yloxy)-3-[2-(oxan-2-yloxy)ethoxy]propoxy]propan-2-ol;methanol;rutherfordium
CID 177262177
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-(12-bromododecoxy)oxane
CID 11078592
2-(6-methylheptoxy)oxane
CID 139685112
2-(12-chlorododecoxy)oxane
CID 14014573
2-octacosoxyoxane
CID 11214102
2-(18-iodooctadecoxy)oxane
CID 86124950
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol?
The IUPAC name of 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol (CID 171403121) is 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol is OC(COCCCCOC1CCCCO1)COCCCCOC1CCCCO1.
What is the InChIKey of 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol?
The InChIKey is VMKQUSOQAIDFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7/c22-19(17-23-11-5-7-15-27-20-9-1-3-13-25-20)18-24-12-6-8-16-28-21-10-2-4-14-26-21/h19-22H,1-18H2.
What are the key properties of 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol?
1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol has a molecular weight of 404.54 g/mol, XLogP of 3.03, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol is sourced from PubChem (CID 171403121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).