3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid

C22H40N2O5 — CID 70838999

IUPAC3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid
SMILESCCCC(OC(CCC)C(C)(C)C(C)N1C(=O)CN(CC)C1=O)C(C)(C)C(=O)O
InChIInChI=1S/C22H40N2O5/c1-9-12-16(29-17(13-10-2)22(7,8)19(26)27)21(5,6)15(4)24-18(25)14-23(11-3)20(24)28/h15-17H,9-14H2,1-8H3,(H,26,27)
InChIKeyWZGZOVWWAHOWSG-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.15
Rot. Bonds12

About 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid

3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid (PubChem CID 70838999) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid
PubChem CID70838999
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Name3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid
SMILESCCCC(OC(CCC)C(C)(C)C(C)N1C(=O)CN(CC)C1=O)C(C)(C)C(=O)O
InChIInChI=1S/C22H40N2O5/c1-9-12-16(29-17(13-10-2)22(7,8)19(26)27)21(5,6)15(4)24-18(25)14-23(11-3)20(24)28/h15-17H,9-14H2,1-8H3,(H,26,27)
InChIKeyWZGZOVWWAHOWSG-UHFFFAOYSA-N
XLogP4.15
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid?
The IUPAC name of 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid (CID 70838999) is 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid.
What is the SMILES notation for 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid?
The canonical SMILES for 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid is CCCC(OC(CCC)C(C)(C)C(C)N1C(=O)CN(CC)C1=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid?
The InChIKey is WZGZOVWWAHOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O5/c1-9-12-16(29-17(13-10-2)22(7,8)19(26)27)21(5,6)15(4)24-18(25)14-23(11-3)20(24)28/h15-17H,9-14H2,1-8H3,(H,26,27).
What are the key properties of 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid?
3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid has a molecular weight of 412.57 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-2,5-dioxoimidazolidin-1-yl)-3,3-dimethylheptan-4-yl]oxy-2,2-dimethylhexanoic acid is sourced from PubChem (CID 70838999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).