4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid

C27H51NO7 — CID 118168754

IUPAC4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
SMILESCCCCCCCC(=O)OCCCCCCCC(CCC(=O)O)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C27H51NO7/c1-4-7-8-10-14-18-26(31)33-22-15-12-9-11-13-17-24(19-20-25(29)30)35-27(32)34-23-16-21-28(5-2)6-3/h24H,4-23H2,1-3H3,(H,29,30)
InChIKeyHZDQJLBQSHBRFH-UHFFFAOYSA-N
MW501.71 g/mol
LogP6.35
Rot. Bonds24

About 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid

4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid (PubChem CID 118168754) has the molecular formula C27H51NO7 and a molecular weight of 501.71 g/mol. Its IUPAC name is 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid.

Molecular Properties

Compound Name4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
PubChem CID118168754
Molecular FormulaC27H51NO7
Molecular Weight501.71 g/mol
Exact Mass501.37
IUPAC Name4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
SMILESCCCCCCCC(=O)OCCCCCCCC(CCC(=O)O)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C27H51NO7/c1-4-7-8-10-14-18-26(31)33-22-15-12-9-11-13-17-24(19-20-25(29)30)35-27(32)34-23-16-21-28(5-2)6-3/h24H,4-23H2,1-3H3,(H,29,30)
InChIKeyHZDQJLBQSHBRFH-UHFFFAOYSA-N
XLogP6.35
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053
10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
CID 175865021
10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175960908
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
CID 167133535
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid?
The IUPAC name of 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid (CID 118168754) is 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid.
What is the SMILES notation for 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid?
The canonical SMILES for 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid is CCCCCCCC(=O)OCCCCCCCC(CCC(=O)O)OC(=O)OCCCN(CC)CC.
What is the InChIKey of 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid?
The InChIKey is HZDQJLBQSHBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51NO7/c1-4-7-8-10-14-18-26(31)33-22-15-12-9-11-13-17-24(19-20-25(29)30)35-27(32)34-23-16-21-28(5-2)6-3/h24H,4-23H2,1-3H3,(H,29,30).
What are the key properties of 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid?
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid has a molecular weight of 501.71 g/mol, XLogP of 6.35, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid is sourced from PubChem (CID 118168754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).