18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid

C29H53NO8 — CID 158066143

IUPAC18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid
SMILESCCOCCOCCCC(=O)CN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H53NO8/c1-2-37-22-23-38-21-17-18-26(31)24-30(25-29(35)36)27(32)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-28(33)34/h2-25H2,1H3,(H,33,34)(H,35,36)
InChIKeyKUZLEDQHYJDMNW-UHFFFAOYSA-N
MW543.74 g/mol
LogP5.63
Rot. Bonds29

About 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid

18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid (PubChem CID 158066143) has the molecular formula C29H53NO8 and a molecular weight of 543.74 g/mol. Its IUPAC name is 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid
PubChem CID158066143
Molecular FormulaC29H53NO8
Molecular Weight543.74 g/mol
Exact Mass543.38
IUPAC Name18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid
SMILESCCOCCOCCCC(=O)CN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H53NO8/c1-2-37-22-23-38-21-17-18-26(31)24-30(25-29(35)36)27(32)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-28(33)34/h2-25H2,1H3,(H,33,34)(H,35,36)
InChIKeyKUZLEDQHYJDMNW-UHFFFAOYSA-N
XLogP5.63
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
8-ethoxy-6-oxooctanoic acid
CID 154310113
2-[carboxymethyl(octadecanoyl)amino]acetic acid
CID 13060866
(2R)-2-[6-(2-ethoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid
CID 158277924
azane;2-[carboxymethyl(dodecanoyl)amino]acetic acid
CID 173442043
3-[decanoyl(2-oxoundecyl)amino]propanoic acid
CID 139936744
18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid
CID 170354876
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
3-ethoxypropan-1-ol;octadecanoic acid
CID 174469780
12-(diethylamino)-12-oxododecanoic acid
CID 19794003
8-(3-carboxypropoxy)octanoic acid
CID 154155651
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
CID 58249220

Frequently Asked Questions

What is the IUPAC name of 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid (CID 158066143) is 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid is CCOCCOCCCC(=O)CN(CC(=O)O)C(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid?
The InChIKey is KUZLEDQHYJDMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO8/c1-2-37-22-23-38-21-17-18-26(31)24-30(25-29(35)36)27(32)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-28(33)34/h2-25H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid?
18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid has a molecular weight of 543.74 g/mol, XLogP of 5.63, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[carboxymethyl-[5-(2-ethoxyethoxy)-2-oxopentyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 158066143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).