4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid

C18H33NO5 — CID 153374847

IUPAC4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid
SMILESCCCCCCCCOCCOC(=O)CC(C(=O)O)N1CCCC1
InChIInChI=1S/C18H33NO5/c1-2-3-4-5-6-9-12-23-13-14-24-17(20)15-16(18(21)22)19-10-7-8-11-19/h16H,2-15H2,1H3,(H,21,22)
InChIKeyIEKZRRCUTIJUIY-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.85
Rot. Bonds14

About 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid

4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid (PubChem CID 153374847) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid
PubChem CID153374847
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Name4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid
SMILESCCCCCCCCOCCOC(=O)CC(C(=O)O)N1CCCC1
InChIInChI=1S/C18H33NO5/c1-2-3-4-5-6-9-12-23-13-14-24-17(20)15-16(18(21)22)19-10-7-8-11-19/h16H,2-15H2,1H3,(H,21,22)
InChIKeyIEKZRRCUTIJUIY-UHFFFAOYSA-N
XLogP2.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.85
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

2-(diethylamino)-4-(2-heptoxyethoxy)-4-oxobutanoic acid
CID 153295804
2-piperidin-1-ylheptanoic acid
CID 43803843
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-[2-(2-dodecoxyethoxy)ethoxymethyl]propanedioic acid
CID 174568583
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-dodecoxyethyl octadecanoate
CID 23042460
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527

Frequently Asked Questions

What is the IUPAC name of 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid (CID 153374847) is 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid is CCCCCCCCOCCOC(=O)CC(C(=O)O)N1CCCC1.
What is the InChIKey of 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid?
The InChIKey is IEKZRRCUTIJUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5/c1-2-3-4-5-6-9-12-23-13-14-24-17(20)15-16(18(21)22)19-10-7-8-11-19/h16H,2-15H2,1H3,(H,21,22).
What are the key properties of 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid?
4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid has a molecular weight of 343.46 g/mol, XLogP of 2.85, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-octoxyethoxy)-4-oxo-2-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 153374847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).