tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate

C27H45NO3 — CID 91710862

IUPACtetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-31-27(30)22-18-21-26(29)28(2)24-25-19-15-14-16-20-25/h14-16,19-20H,3-13,17-18,21-24H2,1-2H3
InChIKeyDTVLWHGGDIICTD-UHFFFAOYSA-N
MW431.66 g/mol
LogP7.06
Rot. Bonds19

About tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate

tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 91710862) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nametetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
PubChem CID91710862
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Nametetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-31-27(30)22-18-21-26(29)28(2)24-25-19-15-14-16-20-25/h14-16,19-20H,3-13,17-18,21-24H2,1-2H3
InChIKeyDTVLWHGGDIICTD-UHFFFAOYSA-N
XLogP7.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The IUPAC name of tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate (CID 91710862) is tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate.
What is the SMILES notation for tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The canonical SMILES for tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
The InChIKey is DTVLWHGGDIICTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-31-27(30)22-18-21-26(29)28(2)24-25-19-15-14-16-20-25/h14-16,19-20H,3-13,17-18,21-24H2,1-2H3.
What are the key properties of tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate?
tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 431.66 g/mol, XLogP of 7.06, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 91710862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).