3-(dibutylamino)hexadecyl prop-2-enoate

C27H53NO2 — CID 141288057

IUPAC3-(dibutylamino)hexadecyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCCCCCCCCCCCC)N(CCCC)CCCC
InChIInChI=1S/C27H53NO2/c1-5-9-12-13-14-15-16-17-18-19-20-21-26(22-25-30-27(29)8-4)28(23-10-6-2)24-11-7-3/h8,26H,4-7,9-25H2,1-3H3
InChIKeyOMYGXPOKIPKKOZ-UHFFFAOYSA-N
MW423.73 g/mol
LogP8.08
Rot. Bonds23

About 3-(dibutylamino)hexadecyl prop-2-enoate

3-(dibutylamino)hexadecyl prop-2-enoate (PubChem CID 141288057) has the molecular formula C27H53NO2 and a molecular weight of 423.73 g/mol. Its IUPAC name is 3-(dibutylamino)hexadecyl prop-2-enoate.

Molecular Properties

Compound Name3-(dibutylamino)hexadecyl prop-2-enoate
PubChem CID141288057
Molecular FormulaC27H53NO2
Molecular Weight423.73 g/mol
Exact Mass423.41
IUPAC Name3-(dibutylamino)hexadecyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCCCCCCCCCCCC)N(CCCC)CCCC
InChIInChI=1S/C27H53NO2/c1-5-9-12-13-14-15-16-17-18-19-20-21-26(22-25-30-27(29)8-4)28(23-10-6-2)24-11-7-3/h8,26H,4-7,9-25H2,1-3H3
InChIKeyOMYGXPOKIPKKOZ-UHFFFAOYSA-N
XLogP8.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxyheptadecyl prop-2-enoate
CID 89438234
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362
2-(dimethylamino)octyl prop-2-enoate
CID 86745027
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
7-methyltridecyl prop-2-enoate
CID 139834261
6-methyltetradecyl prop-2-enoate
CID 87169125

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)hexadecyl prop-2-enoate?
The IUPAC name of 3-(dibutylamino)hexadecyl prop-2-enoate (CID 141288057) is 3-(dibutylamino)hexadecyl prop-2-enoate.
What is the SMILES notation for 3-(dibutylamino)hexadecyl prop-2-enoate?
The canonical SMILES for 3-(dibutylamino)hexadecyl prop-2-enoate is C=CC(=O)OCCC(CCCCCCCCCCCCC)N(CCCC)CCCC.
What is the InChIKey of 3-(dibutylamino)hexadecyl prop-2-enoate?
The InChIKey is OMYGXPOKIPKKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO2/c1-5-9-12-13-14-15-16-17-18-19-20-21-26(22-25-30-27(29)8-4)28(23-10-6-2)24-11-7-3/h8,26H,4-7,9-25H2,1-3H3.
What are the key properties of 3-(dibutylamino)hexadecyl prop-2-enoate?
3-(dibutylamino)hexadecyl prop-2-enoate has a molecular weight of 423.73 g/mol, XLogP of 8.08, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)hexadecyl prop-2-enoate is sourced from PubChem (CID 141288057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).