8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate

C28H57NO3 — CID 167147603

IUPAC8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)CCCCCCN(CCO)CCCCCCCC
InChIInChI=1S/C28H57NO3/c1-4-6-8-10-12-13-18-22-28(31)32-27(3)21-17-14-16-20-24-29(25-26-30)23-19-15-11-9-7-5-2/h27,30H,4-26H2,1-3H3
InChIKeyHSBYCDQYSPYGFT-UHFFFAOYSA-N
MW455.77 g/mol
LogP7.66
Rot. Bonds25

About 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate

8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate (PubChem CID 167147603) has the molecular formula C28H57NO3 and a molecular weight of 455.77 g/mol. Its IUPAC name is 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate.

Molecular Properties

Compound Name8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate
PubChem CID167147603
Molecular FormulaC28H57NO3
Molecular Weight455.77 g/mol
Exact Mass455.43
IUPAC Name8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)CCCCCCN(CCO)CCCCCCCC
InChIInChI=1S/C28H57NO3/c1-4-6-8-10-12-13-18-22-28(31)32-27(3)21-17-14-16-20-24-29(25-26-30)23-19-15-11-9-7-5-2/h27,30H,4-26H2,1-3H3
InChIKeyHSBYCDQYSPYGFT-UHFFFAOYSA-N
XLogP7.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[(6-decan-2-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 126717382
heptadecan-9-yl 8-[(7-decan-2-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 155275722
decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 166923339
7-[7-hexanoyloxyoctyl(2-hydroxyethyl)amino]heptyl 2-heptyldecanoate
CID 167418919
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
henicosan-2-yl hexadecanoate
CID 87097147
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
octatriacontan-2-yl dodecanoate
CID 174214599

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate?
The IUPAC name of 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate (CID 167147603) is 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate.
What is the SMILES notation for 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate?
The canonical SMILES for 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate is CCCCCCCCCC(=O)OC(C)CCCCCCN(CCO)CCCCCCCC.
What is the InChIKey of 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate?
The InChIKey is HSBYCDQYSPYGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO3/c1-4-6-8-10-12-13-18-22-28(31)32-27(3)21-17-14-16-20-24-29(25-26-30)23-19-15-11-9-7-5-2/h27,30H,4-26H2,1-3H3.
What are the key properties of 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate?
8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate has a molecular weight of 455.77 g/mol, XLogP of 7.66, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxyethyl(octyl)amino]octan-2-yl decanoate is sourced from PubChem (CID 167147603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).