2-(dimethylamino)pentadecyl tetradecanoate

C31H63NO2 — CID 57435958

IUPAC2-(dimethylamino)pentadecyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C31H63NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-30(32(3)4)29-34-31(33)28-26-24-22-20-18-16-14-12-10-8-6-2/h30H,5-29H2,1-4H3
InChIKeyHUPLJPGWMGVHLE-UHFFFAOYSA-N
MW481.85 g/mol
LogP9.86
Rot. Bonds27

About 2-(dimethylamino)pentadecyl tetradecanoate

2-(dimethylamino)pentadecyl tetradecanoate (PubChem CID 57435958) has the molecular formula C31H63NO2 and a molecular weight of 481.85 g/mol. Its IUPAC name is 2-(dimethylamino)pentadecyl tetradecanoate.

Molecular Properties

Compound Name2-(dimethylamino)pentadecyl tetradecanoate
PubChem CID57435958
Molecular FormulaC31H63NO2
Molecular Weight481.85 g/mol
Exact Mass481.49
IUPAC Name2-(dimethylamino)pentadecyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C31H63NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-30(32(3)4)29-34-31(33)28-26-24-22-20-18-16-14-12-10-8-6-2/h30H,5-29H2,1-4H3
InChIKeyHUPLJPGWMGVHLE-UHFFFAOYSA-N
XLogP9.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.85
LogP ≤ 59.86
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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Related Compounds

[3-decanoyloxy-2-(dimethylamino)propyl] decanoate
CID 145001259
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-methylundecyl undecanoate
CID 71429255
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-(dimethylamino)octyl prop-2-enoate
CID 86745027
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
2-ethylhexadecyl octadecanoate
CID 23363420

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)pentadecyl tetradecanoate?
The IUPAC name of 2-(dimethylamino)pentadecyl tetradecanoate (CID 57435958) is 2-(dimethylamino)pentadecyl tetradecanoate.
What is the SMILES notation for 2-(dimethylamino)pentadecyl tetradecanoate?
The canonical SMILES for 2-(dimethylamino)pentadecyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCC)N(C)C.
What is the InChIKey of 2-(dimethylamino)pentadecyl tetradecanoate?
The InChIKey is HUPLJPGWMGVHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-30(32(3)4)29-34-31(33)28-26-24-22-20-18-16-14-12-10-8-6-2/h30H,5-29H2,1-4H3.
What are the key properties of 2-(dimethylamino)pentadecyl tetradecanoate?
2-(dimethylamino)pentadecyl tetradecanoate has a molecular weight of 481.85 g/mol, XLogP of 9.86, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)pentadecyl tetradecanoate is sourced from PubChem (CID 57435958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).