13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid

C22H44N2O4 — CID 88749272

IUPAC13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid
SMILESCC(COC(=O)C(CCCCCCCCCC(=O)O)CC(C)N(C)C)N(C)C
InChIInChI=1S/C22H44N2O4/c1-18(23(3)4)16-20(22(27)28-17-19(2)24(5)6)14-12-10-8-7-9-11-13-15-21(25)26/h18-20H,7-17H2,1-6H3,(H,25,26)
InChIKeyZRPJTLOFOLPJKC-UHFFFAOYSA-N
MW400.60 g/mol
LogP4.03
Rot. Bonds17

About 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid

13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid (PubChem CID 88749272) has the molecular formula C22H44N2O4 and a molecular weight of 400.60 g/mol. Its IUPAC name is 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid.

Molecular Properties

Compound Name13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid
PubChem CID88749272
Molecular FormulaC22H44N2O4
Molecular Weight400.60 g/mol
Exact Mass400.33
IUPAC Name13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid
SMILESCC(COC(=O)C(CCCCCCCCCC(=O)O)CC(C)N(C)C)N(C)C
InChIInChI=1S/C22H44N2O4/c1-18(23(3)4)16-20(22(27)28-17-19(2)24(5)6)14-12-10-8-7-9-11-13-15-21(25)26/h18-20H,7-17H2,1-6H3,(H,25,26)
InChIKeyZRPJTLOFOLPJKC-UHFFFAOYSA-N
XLogP4.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
CID 18354793
10-oxo-10-(propanoyloxymethoxy)-9-(propanoyloxymethyl)decanoic acid
CID 87661283
12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid
CID 87662176
8-ethoxycarbonyl-6-methyldecanoic acid
CID 87359944
11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid
CID 87662488
19-methylheptatriacontanedioic acid
CID 141009772
11-octoxycarbonylheptadecanoic acid
CID 22496673
7-[2-(dimethylamino)ethylamino]-14-hexyl-12-(2-hexyldecoxycarbonyl)docosanoic acid
CID 175411573
(18R)-18-methylicosanoic acid
CID 71587706
2-heptyl-4-methylhexadecanedioic acid
CID 174745209
(11S)-11-methylhexadecanoic acid
CID 162980930
2-ethylhexadecanedioic acid
CID 88785674

Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid?
The IUPAC name of 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid (CID 88749272) is 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid.
What is the SMILES notation for 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid?
The canonical SMILES for 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid is CC(COC(=O)C(CCCCCCCCCC(=O)O)CC(C)N(C)C)N(C)C.
What is the InChIKey of 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid?
The InChIKey is ZRPJTLOFOLPJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O4/c1-18(23(3)4)16-20(22(27)28-17-19(2)24(5)6)14-12-10-8-7-9-11-13-15-21(25)26/h18-20H,7-17H2,1-6H3,(H,25,26).
What are the key properties of 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid?
13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid has a molecular weight of 400.60 g/mol, XLogP of 4.03, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid is sourced from PubChem (CID 88749272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).