[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate

C28H55NO5 — CID 90164708

IUPAC[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCC(=O)NC(C)(CO)CO
InChIInChI=1S/C28H55NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27(33)34-23-20-17-18-21-26(32)29-28(2,24-30)25-31/h30-31H,3-25H2,1-2H3,(H,29,32)
InChIKeyREVAFSYAOSDVBQ-UHFFFAOYSA-N
MW485.75 g/mol
LogP6.21
Rot. Bonds25

About [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate

[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate (PubChem CID 90164708) has the molecular formula C28H55NO5 and a molecular weight of 485.75 g/mol. Its IUPAC name is [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate.

Molecular Properties

Compound Name[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate
PubChem CID90164708
Molecular FormulaC28H55NO5
Molecular Weight485.75 g/mol
Exact Mass485.41
IUPAC Name[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCC(=O)NC(C)(CO)CO
InChIInChI=1S/C28H55NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27(33)34-23-20-17-18-21-26(32)29-28(2,24-30)25-31/h30-31H,3-25H2,1-2H3,(H,29,32)
InChIKeyREVAFSYAOSDVBQ-UHFFFAOYSA-N
XLogP6.21
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.75
LogP ≤ 56.21
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

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
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate?
The IUPAC name of [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate (CID 90164708) is [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate.
What is the SMILES notation for [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate?
The canonical SMILES for [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCCCC(=O)NC(C)(CO)CO.
What is the InChIKey of [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate?
The InChIKey is REVAFSYAOSDVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27(33)34-23-20-17-18-21-26(32)29-28(2,24-30)25-31/h30-31H,3-25H2,1-2H3,(H,29,32).
What are the key properties of [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate?
[6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate has a molecular weight of 485.75 g/mol, XLogP of 6.21, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-6-oxohexyl] octadecanoate is sourced from PubChem (CID 90164708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).