methyl 4-dodecylselanylbenzoate

C20H32O2Se — CID 15497347

IUPACmethyl 4-dodecylselanylbenzoate
SMILESCCCCCCCCCCCC[Se]c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H32O2Se/c1-3-4-5-6-7-8-9-10-11-12-17-23-19-15-13-18(14-16-19)20(21)22-2/h13-16H,3-12,17H2,1-2H3
InChIKeyHVGVDVIHJOSMOJ-UHFFFAOYSA-N
MW383.43 g/mol
LogP5.14
Rot. Bonds13

About methyl 4-dodecylselanylbenzoate

methyl 4-dodecylselanylbenzoate (PubChem CID 15497347) has the molecular formula C20H32O2Se and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 4-dodecylselanylbenzoate.

Molecular Properties

Compound Namemethyl 4-dodecylselanylbenzoate
PubChem CID15497347
Molecular FormulaC20H32O2Se
Molecular Weight383.43 g/mol
Exact Mass384.16
IUPAC Namemethyl 4-dodecylselanylbenzoate
SMILESCCCCCCCCCCCC[Se]c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H32O2Se/c1-3-4-5-6-7-8-9-10-11-12-17-23-19-15-13-18(14-16-19)20(21)22-2/h13-16H,3-12,17H2,1-2H3
InChIKeyHVGVDVIHJOSMOJ-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl 4-octylsulfanylcarbonylbenzoate
CID 11185929
methyl benzoate;pentane
CID 142510193
methyl 4-hydroxybenzoate;tetradecyl dihydrogen phosphate
CID 174399603
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828
methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate
CID 131985950
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740

Frequently Asked Questions

What is the IUPAC name of methyl 4-dodecylselanylbenzoate?
The IUPAC name of methyl 4-dodecylselanylbenzoate (CID 15497347) is methyl 4-dodecylselanylbenzoate.
What is the SMILES notation for methyl 4-dodecylselanylbenzoate?
The canonical SMILES for methyl 4-dodecylselanylbenzoate is CCCCCCCCCCCC[Se]c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-dodecylselanylbenzoate?
The InChIKey is HVGVDVIHJOSMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2Se/c1-3-4-5-6-7-8-9-10-11-12-17-23-19-15-13-18(14-16-19)20(21)22-2/h13-16H,3-12,17H2,1-2H3.
What are the key properties of methyl 4-dodecylselanylbenzoate?
methyl 4-dodecylselanylbenzoate has a molecular weight of 383.43 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-dodecylselanylbenzoate is sourced from PubChem (CID 15497347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).