7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid

C29H52N2O5 — CID 59079043

IUPAC7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid
SMILESC=CC(CC)(CCCCOCCCCC(CC)(CC)CCCCN1C(=O)CN(CC)C1=O)CC(=O)O
InChIInChI=1S/C29H52N2O5/c1-6-28(7-2,17-11-14-20-31-25(32)24-30(10-5)27(31)35)18-12-15-21-36-22-16-13-19-29(8-3,9-4)23-26(33)34/h8H,3,6-7,9-24H2,1-2,4-5H3,(H,33,34)
InChIKeyXBAVZRWRQUSJQE-UHFFFAOYSA-N
MW508.74 g/mol
LogP6.66
Rot. Bonds22

About 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid

7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid (PubChem CID 59079043) has the molecular formula C29H52N2O5 and a molecular weight of 508.74 g/mol. Its IUPAC name is 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid.

Molecular Properties

Compound Name7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid
PubChem CID59079043
Molecular FormulaC29H52N2O5
Molecular Weight508.74 g/mol
Exact Mass508.39
IUPAC Name7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid
SMILESC=CC(CC)(CCCCOCCCCC(CC)(CC)CCCCN1C(=O)CN(CC)C1=O)CC(=O)O
InChIInChI=1S/C29H52N2O5/c1-6-28(7-2,17-11-14-20-31-25(32)24-30(10-5)27(31)35)18-12-15-21-36-22-16-13-19-29(8-3,9-4)23-26(33)34/h8H,3,6-7,9-24H2,1-2,4-5H3,(H,33,34)
InChIKeyXBAVZRWRQUSJQE-UHFFFAOYSA-N
XLogP6.66
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[9-[5-ethenyl-5-ethyl-8-(3-ethyl-2,5-dioxoimidazolidin-1-yl)octoxy]-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 59079005
3-[3,3-diethyl-7-[5-ethyl-5-[(3-ethyl-2,5-dioxoimidazolidin-1-yl)methyl]hept-6-enoxy]heptyl]-1-ethylimidazolidine-2,4-dione
CID 59079027
3-[9-(5,5-diethyldecoxy)-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 59296276
3-[9-(5,5-diethylnonoxy)-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 59296333
6-[5,5-diethyl-7-(3-ethyl-2,5-dioxoimidazolidin-1-yl)heptoxy]-2-ethyl-2-methylhexanoic acid
CID 59296325
3-(5,5-dimethyl-9-pentoxynonyl)-1-ethylimidazolidine-2,4-dione
CID 59111000
3-[9-(5,5-dimethyloctoxy)-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 59296326
3-[8-(5,5-dimethylheptoxy)-4,4-dimethyloctyl]-1-ethylimidazolidine-2,4-dione
CID 59296310
3-[9-[7-(3-ethenyl-2,5-dioxoimidazolidin-1-yl)-5,5-dimethylheptoxy]-5,5-dimethylnonyl]-1-ethylimidazolidine-2,4-dione
CID 22085275
3-[7-(5,5-diethyl-10-hydroxydecoxy)-3,3-diethylheptyl]-1-ethylimidazolidine-2,4-dione;3-[6-(5,5-diethyl-10-hydroxydecoxy)-2,2-diethylhexyl]-1-ethylimidazolidine-2,4-dione;3-[9-(5,5-diethyl-10-hydroxydecoxy)-5,5-diethylnonyl]-1-ethylimidazolidine-2,4-dione;3-[8-(5,5-diethyl-10-hydroxydecoxy)-4,4-diethyloctyl]-1-ethylimidazolidine-2,4-dione;3-[7-(5,5-diethyl-10-hydroxydecoxy)-3-ethylheptan-3-yl]-1-ethylimidazolidine-2,4-dione;3-[7-(5,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl]-1-ethylimidazolidine-2,4-dione;3-[6-(5,5-diethyl-9-hydroxynonoxy)-2,2-diethylhexyl]-1-ethylimidazolidine-2,4-dione;3-[8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctyl]-1-ethylimidazolidine-2,4-dione
CID 160824313
3-[8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctyl]-1-methylimidazolidine-2,4-dione
CID 59296357
3-[5-[2-(3,3-dimethylbutoxy)ethoxy]-3,3-dimethylpentyl]-1-ethylimidazolidine-2,4-dione
CID 143079825

Frequently Asked Questions

What is the IUPAC name of 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid?
The IUPAC name of 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid (CID 59079043) is 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid.
What is the SMILES notation for 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid?
The canonical SMILES for 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid is C=CC(CC)(CCCCOCCCCC(CC)(CC)CCCCN1C(=O)CN(CC)C1=O)CC(=O)O.
What is the InChIKey of 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid?
The InChIKey is XBAVZRWRQUSJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O5/c1-6-28(7-2,17-11-14-20-31-25(32)24-30(10-5)27(31)35)18-12-15-21-36-22-16-13-19-29(8-3,9-4)23-26(33)34/h8H,3,6-7,9-24H2,1-2,4-5H3,(H,33,34).
What are the key properties of 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid?
7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid has a molecular weight of 508.74 g/mol, XLogP of 6.66, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5,5-diethyl-9-(3-ethyl-2,5-dioxoimidazolidin-1-yl)nonoxy]-3-ethenyl-3-ethylheptanoic acid is sourced from PubChem (CID 59079043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).