butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate

C12H22O4Se2 — CID 86021323

IUPACbutyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate
SMILESCCCCOC(=O)C[Se][Se]CC(=O)OCCCC
InChIInChI=1S/C12H22O4Se2/c1-3-5-7-15-11(13)9-17-18-10-12(14)16-8-6-4-2/h3-10H2,1-2H3
InChIKeySHSOESVXGSNGCC-UHFFFAOYSA-N
MW388.22 g/mol
LogP1.83
Rot. Bonds11

About butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate

butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate (PubChem CID 86021323) has the molecular formula C12H22O4Se2 and a molecular weight of 388.22 g/mol. Its IUPAC name is butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate
PubChem CID86021323
Molecular FormulaC12H22O4Se2
Molecular Weight388.22 g/mol
Exact Mass389.98
IUPAC Namebutyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate
SMILESCCCCOC(=O)C[Se][Se]CC(=O)OCCCC
InChIInChI=1S/C12H22O4Se2/c1-3-5-7-15-11(13)9-17-18-10-12(14)16-8-6-4-2/h3-10H2,1-2H3
InChIKeySHSOESVXGSNGCC-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl hexanoate;λ2-stannane
CID 174326470
3-butoxy-3-oxopropanoic acid
CID 21201188
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
dibutyl hex-3-ynedioate
CID 87458228
butyl pentacosanoate
CID 54548273
magnesium;butyl 2-hydroxyacetate;hydride
CID 173215691
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate?
The IUPAC name of butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate (CID 86021323) is butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate.
What is the SMILES notation for butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate?
The canonical SMILES for butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate is CCCCOC(=O)C[Se][Se]CC(=O)OCCCC.
What is the InChIKey of butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate?
The InChIKey is SHSOESVXGSNGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4Se2/c1-3-5-7-15-11(13)9-17-18-10-12(14)16-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate?
butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate has a molecular weight of 388.22 g/mol, XLogP of 1.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-butoxy-2-oxoethyl)diselanyl]acetate is sourced from PubChem (CID 86021323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).