10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid

C48H91NO9 — CID 175865053

IUPAC10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
SMILESCCCCCCCCCCCCC(CCCOC(=O)CCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C48H91NO9/c1-4-7-8-9-10-11-12-13-20-25-35-44(58-48(55)57-42-31-40-49(5-2)6-3)36-30-41-56-47(54)39-29-28-34-43(32-23-18-14-16-21-26-37-45(50)51)33-24-19-15-17-22-27-38-46(52)53/h43-44H,4-42H2,1-3H3,(H,50,51)(H,52,53)
InChIKeyRXHFVBHEYWULQK-UHFFFAOYSA-N
MW826.25 g/mol
LogP13.46
Rot. Bonds45

About 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid

10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid (PubChem CID 175865053) has the molecular formula C48H91NO9 and a molecular weight of 826.25 g/mol. Its IUPAC name is 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid.

Molecular Properties

Compound Name10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
PubChem CID175865053
Molecular FormulaC48H91NO9
Molecular Weight826.25 g/mol
Exact Mass825.67
IUPAC Name10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
SMILESCCCCCCCCCCCCC(CCCOC(=O)CCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C48H91NO9/c1-4-7-8-9-10-11-12-13-20-25-35-44(58-48(55)57-42-31-40-49(5-2)6-3)36-30-41-56-47(54)39-29-28-34-43(32-23-18-14-16-21-26-37-45(50)51)33-24-19-15-17-22-27-38-46(52)53/h43-44H,4-42H2,1-3H3,(H,50,51)(H,52,53)
InChIKeyRXHFVBHEYWULQK-UHFFFAOYSA-N
XLogP13.46
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.25
LogP ≤ 513.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
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
2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
CID 162111681
2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid
CID 165018686
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225

Frequently Asked Questions

What is the IUPAC name of 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid?
The IUPAC name of 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid (CID 175865053) is 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid.
What is the SMILES notation for 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid?
The canonical SMILES for 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid is CCCCCCCCCCCCC(CCCOC(=O)CCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC.
What is the InChIKey of 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid?
The InChIKey is RXHFVBHEYWULQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO9/c1-4-7-8-9-10-11-12-13-20-25-35-44(58-48(55)57-42-31-40-49(5-2)6-3)36-30-41-56-47(54)39-29-28-34-43(32-23-18-14-16-21-26-37-45(50)51)33-24-19-15-17-22-27-38-46(52)53/h43-44H,4-42H2,1-3H3,(H,50,51)(H,52,53).
What are the key properties of 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid?
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid has a molecular weight of 826.25 g/mol, XLogP of 13.46, 45 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid is sourced from PubChem (CID 175865053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).