[3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

C43H81NO9 — CID 135302972

IUPAC[3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC(=O)N(C)OCCC(C)(C)OC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H81NO9/c1-7-9-11-13-15-17-19-21-23-25-27-31-40(46)50-36-38(53-42(48)32-28-26-24-22-20-18-16-14-12-10-8-2)37-51-41(47)33-29-30-39(45)44(5)52-35-34-43(3,4)49-6/h38H,7-37H2,1-6H3
InChIKeyAAPFCLXGMLLVRR-UHFFFAOYSA-N
MW756.12 g/mol
LogP10.76
Rot. Bonds38

About [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

[3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 135302972) has the molecular formula C43H81NO9 and a molecular weight of 756.12 g/mol. Its IUPAC name is [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID135302972
Molecular FormulaC43H81NO9
Molecular Weight756.12 g/mol
Exact Mass755.59
IUPAC Name[3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC(=O)N(C)OCCC(C)(C)OC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H81NO9/c1-7-9-11-13-15-17-19-21-23-25-27-31-40(46)50-36-38(53-42(48)32-28-26-24-22-20-18-16-14-12-10-8-2)37-51-41(47)33-29-30-39(45)44(5)52-35-34-43(3,4)49-6/h38H,7-37H2,1-6H3
InChIKeyAAPFCLXGMLLVRR-UHFFFAOYSA-N
XLogP10.76
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.12
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(3-ethoxy-3-methylbutoxy)-2-hexadecanoyloxypropyl] hexadecanoate
CID 155027333
(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate
CID 165314463
[(2R)-1-heptadecanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131815638
[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] hexadecanoate
CID 131807656
(2-henicosanoyloxy-3-heptadecanoyloxypropyl) nonacosanoate
CID 165212154
[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 131812265
2,3-di(pentadecanoyloxy)propyl heptatriacontanoate
CID 165304685
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
CID 131771005
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 56937701
2,3-di(dodecanoyloxy)propyl icosanoate
CID 138287956
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 91865745
[(2R)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] docosanoate
CID 56937977

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 135302972) is [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCC(=O)N(C)OCCC(C)(C)OC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is AAPFCLXGMLLVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H81NO9/c1-7-9-11-13-15-17-19-21-23-25-27-31-40(46)50-36-38(53-42(48)32-28-26-24-22-20-18-16-14-12-10-8-2)37-51-41(47)33-29-30-39(45)44(5)52-35-34-43(3,4)49-6/h38H,7-37H2,1-6H3.
What are the key properties of [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
[3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 756.12 g/mol, XLogP of 10.76, 38 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(3-methoxy-3-methylbutoxy)-methylamino]-5-oxopentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 135302972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).