7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid

C16H30O4Se2 — CID 155670667

IUPAC7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid
SMILESCCOC(=O)CCCCCC[Se][Se]CCCCCCC(=O)O
InChIInChI=1S/C16H30O4Se2/c1-2-20-16(19)12-8-4-6-10-14-22-21-13-9-5-3-7-11-15(17)18/h2-14H2,1H3,(H,17,18)
InChIKeyPVXLGVOCRQZCKT-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.70
Rot. Bonds16

About 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid

7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid (PubChem CID 155670667) has the molecular formula C16H30O4Se2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid.

Molecular Properties

Compound Name7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid
PubChem CID155670667
Molecular FormulaC16H30O4Se2
Molecular Weight444.33 g/mol
Exact Mass446.05
IUPAC Name7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid
SMILESCCOC(=O)CCCCCC[Se][Se]CCCCCCC(=O)O
InChIInChI=1S/C16H30O4Se2/c1-2-20-16(19)12-8-4-6-10-14-22-21-13-9-5-3-7-11-15(17)18/h2-14H2,1H3,(H,17,18)
InChIKeyPVXLGVOCRQZCKT-UHFFFAOYSA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
ethyl octanoate;octanoic acid
CID 18625122
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
9-(3-ethoxy-3-oxopropoxy)-9-oxononanoic acid
CID 152519011
11-(10-carboxydecyldiselanyl)undecanoic acid
CID 134882281
9-(8-carboxyoctyldiselanyl)nonanoic acid
CID 543395
diethyl icosanedioate
CID 5058538
diethyl decanedioate;propanedioic acid
CID 174518023
diethyl hexanedioate
CID 160747628
nonadecakis(decanoic acid);ethyl decanoate;octadecyl icosanoate
CID 175591452
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid?
The IUPAC name of 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid (CID 155670667) is 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid.
What is the SMILES notation for 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid?
The canonical SMILES for 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid is CCOC(=O)CCCCCC[Se][Se]CCCCCCC(=O)O.
What is the InChIKey of 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid?
The InChIKey is PVXLGVOCRQZCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4Se2/c1-2-20-16(19)12-8-4-6-10-14-22-21-13-9-5-3-7-11-15(17)18/h2-14H2,1H3,(H,17,18).
What are the key properties of 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid?
7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid has a molecular weight of 444.33 g/mol, XLogP of 3.70, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-ethoxy-7-oxoheptyl)diselanyl]heptanoic acid is sourced from PubChem (CID 155670667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).