8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate

C30H59NO4 — CID 166072902

IUPAC8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate
SMILESCCCCCCCN(CCCCCCCCOC(=O)C(CCCC)CCCCCC)OC(=O)CC
InChIInChI=1S/C30H59NO4/c1-5-9-12-16-20-25-31(35-29(32)8-4)26-21-17-14-15-18-22-27-34-30(33)28(23-11-7-3)24-19-13-10-6-2/h28H,5-27H2,1-4H3
InChIKeyMZUGWEFYZMGCDX-UHFFFAOYSA-N
MW497.81 g/mol
LogP8.79
Rot. Bonds26

About 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate

8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate (PubChem CID 166072902) has the molecular formula C30H59NO4 and a molecular weight of 497.81 g/mol. Its IUPAC name is 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate.

Molecular Properties

Compound Name8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate
PubChem CID166072902
Molecular FormulaC30H59NO4
Molecular Weight497.81 g/mol
Exact Mass497.44
IUPAC Name8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate
SMILESCCCCCCCN(CCCCCCCCOC(=O)C(CCCC)CCCCCC)OC(=O)CC
InChIInChI=1S/C30H59NO4/c1-5-9-12-16-20-25-31(35-29(32)8-4)26-21-17-14-15-18-22-27-34-30(33)28(23-11-7-3)24-19-13-10-6-2/h28H,5-27H2,1-4H3
InChIKeyMZUGWEFYZMGCDX-UHFFFAOYSA-N
XLogP8.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-butyldocosanoate
CID 174740469
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tetradecyl 2-butylhexanoate
CID 91318887
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496

Frequently Asked Questions

What is the IUPAC name of 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate?
The IUPAC name of 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate (CID 166072902) is 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate.
What is the SMILES notation for 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate?
The canonical SMILES for 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate is CCCCCCCN(CCCCCCCCOC(=O)C(CCCC)CCCCCC)OC(=O)CC.
What is the InChIKey of 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate?
The InChIKey is MZUGWEFYZMGCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO4/c1-5-9-12-16-20-25-31(35-29(32)8-4)26-21-17-14-15-18-22-27-34-30(33)28(23-11-7-3)24-19-13-10-6-2/h28H,5-27H2,1-4H3.
What are the key properties of 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate?
8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate has a molecular weight of 497.81 g/mol, XLogP of 8.79, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[heptyl(propanoyloxy)amino]octyl 2-butyloctanoate is sourced from PubChem (CID 166072902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).