3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol

C26H55NO4 — CID 22987683

IUPAC3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol
SMILESCCCCCCCCCCCCCCCCCCN(OC(C)CCO)OC(C)CCO
InChIInChI=1S/C26H55NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30-25(2)20-23-28)31-26(3)21-24-29/h25-26,28-29H,4-24H2,1-3H3
InChIKeyHKAVAYHJQOKNNZ-UHFFFAOYSA-N
MW445.73 g/mol
LogP6.95
Rot. Bonds25

About 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol

3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol (PubChem CID 22987683) has the molecular formula C26H55NO4 and a molecular weight of 445.73 g/mol. Its IUPAC name is 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol.

Molecular Properties

Compound Name3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol
PubChem CID22987683
Molecular FormulaC26H55NO4
Molecular Weight445.73 g/mol
Exact Mass445.41
IUPAC Name3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol
SMILESCCCCCCCCCCCCCCCCCCN(OC(C)CCO)OC(C)CCO
InChIInChI=1S/C26H55NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30-25(2)20-23-28)31-26(3)21-24-29/h25-26,28-29H,4-24H2,1-3H3
InChIKeyHKAVAYHJQOKNNZ-UHFFFAOYSA-N
XLogP6.95
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol
CID 54262882
2-[2-hydroxyethoxy(nonadecyl)amino]oxyethanol
CID 87327457
4-[dodecyl(5-hydroxyhexan-3-yloxy)amino]oxyhexan-2-ol
CID 19994336
4-hydroxybutan-2-yl octadecanoate
CID 71324433
(3S)-3-methylnonacosan-1-ol
CID 10836783
(3S,7S,11S,15S)-3,7,11,15-tetramethyldocosan-1-ol
CID 71733863
2-[dodecyl(2-hydroxyethyl)amino]tetracosan-1-ol
CID 157153844
hexan-1-ol;2-methylpropane
CID 159802705
2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
CID 174704040
2-[2-hydroxyethoxy(pentadecyl)amino]oxyethanol;octadecanoic acid
CID 90146048
11-[dodecyl(11-hydroxyundecyl)amino]undecan-1-ol
CID 102118011
13-[13-hydroxytridecyl(undecyl)amino]tridecan-1-ol
CID 102118007

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol?
The IUPAC name of 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol (CID 22987683) is 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol.
What is the SMILES notation for 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol?
The canonical SMILES for 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol is CCCCCCCCCCCCCCCCCCN(OC(C)CCO)OC(C)CCO.
What is the InChIKey of 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol?
The InChIKey is HKAVAYHJQOKNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27(30-25(2)20-23-28)31-26(3)21-24-29/h25-26,28-29H,4-24H2,1-3H3.
What are the key properties of 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol?
3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol has a molecular weight of 445.73 g/mol, XLogP of 6.95, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol is sourced from PubChem (CID 22987683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).