1-(diethylamino)octadecyl 2-methylprop-2-enoate

C26H51NO2 — CID 57223262

IUPAC1-(diethylamino)octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCCCCCCCC)N(CC)CC
InChIInChI=1S/C26H51NO2/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27(7-2)8-3)29-26(28)24(4)5/h25H,4,6-23H2,1-3,5H3
InChIKeyLGFUAKYPSHJLKT-UHFFFAOYSA-N
MW409.70 g/mol
LogP8.04
Rot. Bonds21

About 1-(diethylamino)octadecyl 2-methylprop-2-enoate

1-(diethylamino)octadecyl 2-methylprop-2-enoate (PubChem CID 57223262) has the molecular formula C26H51NO2 and a molecular weight of 409.70 g/mol. Its IUPAC name is 1-(diethylamino)octadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(diethylamino)octadecyl 2-methylprop-2-enoate
PubChem CID57223262
Molecular FormulaC26H51NO2
Molecular Weight409.70 g/mol
Exact Mass409.39
IUPAC Name1-(diethylamino)octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCCCCCCCCCCCCC)N(CC)CC
InChIInChI=1S/C26H51NO2/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27(7-2)8-3)29-26(28)24(4)5/h25H,4,6-23H2,1-3,5H3
InChIKeyLGFUAKYPSHJLKT-UHFFFAOYSA-N
XLogP8.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(dioctylamino)hexyl 2-methylprop-2-enoate
CID 88745417
1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
1-(dimethylamino)dodecyl 2-methylprop-2-enoate
CID 19020929
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-(dihexylamino)propyl 2-methylprop-2-enoate
CID 140511687
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)octadecyl 2-methylprop-2-enoate?
The IUPAC name of 1-(diethylamino)octadecyl 2-methylprop-2-enoate (CID 57223262) is 1-(diethylamino)octadecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(diethylamino)octadecyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(diethylamino)octadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCCCCCCCCCCCCC)N(CC)CC.
What is the InChIKey of 1-(diethylamino)octadecyl 2-methylprop-2-enoate?
The InChIKey is LGFUAKYPSHJLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO2/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(27(7-2)8-3)29-26(28)24(4)5/h25H,4,6-23H2,1-3,5H3.
What are the key properties of 1-(diethylamino)octadecyl 2-methylprop-2-enoate?
1-(diethylamino)octadecyl 2-methylprop-2-enoate has a molecular weight of 409.70 g/mol, XLogP of 8.04, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)octadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 57223262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).