3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol

C26H53NO4 — CID 54262882

IUPAC3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol
SMILESCCCCCCCCC=CCCCCCCCCN(OC(C)CCO)OC(C)CCO
InChIInChI=1S/C26H53NO4/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/h11-12,25-26,28-29H,4-10,13-24H2,1-3H3
InChIKeyRESXYACGKFQFIL-UHFFFAOYSA-N
MW443.71 g/mol
LogP6.73
Rot. Bonds24

About 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol

3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol (PubChem CID 54262882) has the molecular formula C26H53NO4 and a molecular weight of 443.71 g/mol. Its IUPAC name is 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol.

Molecular Properties

Compound Name3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol
PubChem CID54262882
Molecular FormulaC26H53NO4
Molecular Weight443.71 g/mol
Exact Mass443.40
IUPAC Name3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol
SMILESCCCCCCCCC=CCCCCCCCCN(OC(C)CCO)OC(C)CCO
InChIInChI=1S/C26H53NO4/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/h11-12,25-26,28-29H,4-10,13-24H2,1-3H3
InChIKeyRESXYACGKFQFIL-UHFFFAOYSA-N
XLogP6.73
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.71
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxybutan-2-yloxy(octadecyl)amino]oxybutan-1-ol
CID 22987683
3-methyltetradec-5-en-1-ol
CID 141478890
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
3-octadec-9-enylpentane-1,5-diol
CID 91381537
disodium;hydride;octadec-9-en-1-ol
CID 173039862
(E)-hexadec-7-ene-1,3-diol
CID 134326669
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878
(E)-3-methylundec-4-en-1-ol
CID 121006781
(E)-henicos-12-en-1-ol
CID 19702453
(E)-heptadec-5-en-1-ol
CID 170849266
henicos-10-en-1-ol
CID 86069169
(Z)-octadec-7-en-1-ol
CID 13338918

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol?
The IUPAC name of 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol (CID 54262882) is 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol.
What is the SMILES notation for 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol?
The canonical SMILES for 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol is CCCCCCCCC=CCCCCCCCCN(OC(C)CCO)OC(C)CCO.
What is the InChIKey of 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol?
The InChIKey is RESXYACGKFQFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO4/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/h11-12,25-26,28-29H,4-10,13-24H2,1-3H3.
What are the key properties of 3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol?
3-[4-hydroxybutan-2-yloxy(octadec-9-enyl)amino]oxybutan-1-ol has a molecular weight of 443.71 g/mol, XLogP of 6.73, 24 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(octadec-9-enyl)amino]oxybutan-1-ol is sourced from PubChem (CID 54262882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).