5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid

C32H60N2O10 — CID 175997278

IUPAC5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid
SMILESCCCCCCC(CCCC(=O)O)OC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)O)CCN(C)C
InChIInChI=1S/C32H60N2O10/c1-5-7-9-11-15-27(17-13-19-29(35)36)43-31(39)41-25-23-34(22-21-33(3)4)24-26-42-32(40)44-28(16-12-10-8-6-2)18-14-20-30(37)38/h27-28H,5-26H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyZHTPOTLFQDJFGX-UHFFFAOYSA-N
MW632.84 g/mol
LogP6.34
Rot. Bonds29

About 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid

5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid (PubChem CID 175997278) has the molecular formula C32H60N2O10 and a molecular weight of 632.84 g/mol. Its IUPAC name is 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid.

Molecular Properties

Compound Name5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid
PubChem CID175997278
Molecular FormulaC32H60N2O10
Molecular Weight632.84 g/mol
Exact Mass632.42
IUPAC Name5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid
SMILESCCCCCCC(CCCC(=O)O)OC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)O)CCN(C)C
InChIInChI=1S/C32H60N2O10/c1-5-7-9-11-15-27(17-13-19-29(35)36)43-31(39)41-25-23-34(22-21-33(3)4)24-26-42-32(40)44-28(16-12-10-8-6-2)18-14-20-30(37)38/h27-28H,5-26H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyZHTPOTLFQDJFGX-UHFFFAOYSA-N
XLogP6.34
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]pentadecanoic acid
CID 174191624
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
CID 125473253
5-[2-[2-(6-carboxyhexan-3-yloxycarbonyloxy)ethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]heptanoic acid
CID 174213830
8-[6-heptadecan-9-yloxycarbonyloxyhexyl(2-hydroxyethyl)amino]octanoic acid
CID 174317786
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225
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-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
3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
[9-[2-(dimethylamino)ethoxycarbonyloxy]-17-(3-pentyloctoxycarbonyloxy)heptadecyl] undecan-6-yl carbonate
CID 169026426
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid?
The IUPAC name of 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid (CID 175997278) is 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid.
What is the SMILES notation for 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid?
The canonical SMILES for 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid is CCCCCCC(CCCC(=O)O)OC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)O)CCN(C)C.
What is the InChIKey of 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid?
The InChIKey is ZHTPOTLFQDJFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N2O10/c1-5-7-9-11-15-27(17-13-19-29(35)36)43-31(39)41-25-23-34(22-21-33(3)4)24-26-42-32(40)44-28(16-12-10-8-6-2)18-14-20-30(37)38/h27-28H,5-26H2,1-4H3,(H,35,36)(H,37,38).
What are the key properties of 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid?
5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid has a molecular weight of 632.84 g/mol, XLogP of 6.34, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid is sourced from PubChem (CID 175997278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).