[10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate

C39H76N2O5 — CID 147853760

IUPAC[10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCCC
InChIInChI=1S/C39H76N2O5/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-39(45)46-33-29-25-21-17-19-23-27-31-38(44)41-35-36(42)34-40-37(43)30-26-22-18-10-8-6-4-2/h36,42H,3-35H2,1-2H3,(H,40,43)(H,41,44)
InChIKeyHVIHYWHPEYHNHB-UHFFFAOYSA-N
MW653.05 g/mol
LogP9.87
Rot. Bonds36

About [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate

[10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate (PubChem CID 147853760) has the molecular formula C39H76N2O5 and a molecular weight of 653.05 g/mol. Its IUPAC name is [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate.

Molecular Properties

Compound Name[10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate
PubChem CID147853760
Molecular FormulaC39H76N2O5
Molecular Weight653.05 g/mol
Exact Mass652.58
IUPAC Name[10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCCC
InChIInChI=1S/C39H76N2O5/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-39(45)46-33-29-25-21-17-19-23-27-31-38(44)41-35-36(42)34-40-37(43)30-26-22-18-10-8-6-4-2/h36,42H,3-35H2,1-2H3,(H,40,43)(H,41,44)
InChIKeyHVIHYWHPEYHNHB-UHFFFAOYSA-N
XLogP9.87
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.05
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[16-[[2-hydroxy-3-(octanoylamino)propyl]amino]-16-oxohexadecyl] octanoate
CID 153483284
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
dodecyl 3-(octanoylamino)propanoate
CID 91714455
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965

Frequently Asked Questions

What is the IUPAC name of [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate?
The IUPAC name of [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate (CID 147853760) is [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate.
What is the SMILES notation for [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate?
The canonical SMILES for [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC(=O)NCC(O)CNC(=O)CCCCCCCCC.
What is the InChIKey of [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate?
The InChIKey is HVIHYWHPEYHNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76N2O5/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-39(45)46-33-29-25-21-17-19-23-27-31-38(44)41-35-36(42)34-40-37(43)30-26-22-18-10-8-6-4-2/h36,42H,3-35H2,1-2H3,(H,40,43)(H,41,44).
What are the key properties of [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate?
[10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate has a molecular weight of 653.05 g/mol, XLogP of 9.87, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[[3-(decanoylamino)-2-hydroxypropyl]amino]-10-oxodecyl] hexadecanoate is sourced from PubChem (CID 147853760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).