tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate

C38H75NO5 — CID 58566875

IUPACtetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCCOC)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-35-43-37(40)29-32-39(31-28-34-42-3)33-30-38(41)44-36-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-36H2,1-3H3
InChIKeyDYPCSTRFTNALPK-UHFFFAOYSA-N
MW626.02 g/mol
LogP10.59
Rot. Bonds36

About tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate

tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate (PubChem CID 58566875) has the molecular formula C38H75NO5 and a molecular weight of 626.02 g/mol. Its IUPAC name is tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate.

Molecular Properties

Compound Nametetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
PubChem CID58566875
Molecular FormulaC38H75NO5
Molecular Weight626.02 g/mol
Exact Mass625.56
IUPAC Nametetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCCOC)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-35-43-37(40)29-32-39(31-28-34-42-3)33-30-38(41)44-36-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-36H2,1-3H3
InChIKeyDYPCSTRFTNALPK-UHFFFAOYSA-N
XLogP10.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.02
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
heptyl 6-methoxyhexanoate
CID 134561585
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389648

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The IUPAC name of tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate (CID 58566875) is tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate.
What is the SMILES notation for tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The canonical SMILES for tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate is CCCCCCCCCCCCCCOC(=O)CCN(CCCOC)CCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The InChIKey is DYPCSTRFTNALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-35-43-37(40)29-32-39(31-28-34-42-3)33-30-38(41)44-36-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-36H2,1-3H3.
What are the key properties of tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate has a molecular weight of 626.02 g/mol, XLogP of 10.59, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate is sourced from PubChem (CID 58566875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).