3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate

C22H41NO5 — CID 166116621

IUPAC3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCC(=O)NC
InChIInChI=1S/C22H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(25)27-18-14-19-28-22(26)17-16-20(24)23-2/h3-19H2,1-2H3,(H,23,24)
InChIKeyIHTVATNWWWEJTO-UHFFFAOYSA-N
MW399.57 g/mol
LogP4.69
Rot. Bonds19

About 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate

3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate (PubChem CID 166116621) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate.

Molecular Properties

Compound Name3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate
PubChem CID166116621
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCC(=O)NC
InChIInChI=1S/C22H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(25)27-18-14-19-28-22(26)17-16-20(24)23-2/h3-19H2,1-2H3,(H,23,24)
InChIKeyIHTVATNWWWEJTO-UHFFFAOYSA-N
XLogP4.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
CID 166798426
tetracosyl tetracontanoate
CID 168953173
6-O-heptyl 1-O-hexyl hexanedioate
CID 91714009
heptyl nonadecanoate
CID 159603611
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
dotriacontyl octadecanoate
CID 175696466
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate?
The IUPAC name of 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate (CID 166116621) is 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate.
What is the SMILES notation for 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate?
The canonical SMILES for 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCOC(=O)CCC(=O)NC.
What is the InChIKey of 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate?
The InChIKey is IHTVATNWWWEJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(25)27-18-14-19-28-22(26)17-16-20(24)23-2/h3-19H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate?
3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate has a molecular weight of 399.57 g/mol, XLogP of 4.69, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate is sourced from PubChem (CID 166116621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).