3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C22H40OSe — CID 156811844

IUPAC3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1CC(=O)C(C)C([Se]CCCCCCCCCCCC)C1
InChIInChI=1S/C22H40OSe/c1-5-6-7-8-9-10-11-12-13-14-15-24-22-17-20(18(2)3)16-21(23)19(22)4/h19-20,22H,2,5-17H2,1,3-4H3
InChIKeyMKOZKGNRGCEFBO-UHFFFAOYSA-N
MW399.52 g/mol
LogP7.01
Rot. Bonds13

About 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 156811844) has the molecular formula C22H40OSe and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID156811844
Molecular FormulaC22H40OSe
Molecular Weight399.52 g/mol
Exact Mass400.22
IUPAC Name3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1CC(=O)C(C)C([Se]CCCCCCCCCCCC)C1
InChIInChI=1S/C22H40OSe/c1-5-6-7-8-9-10-11-12-13-14-15-24-22-17-20(18(2)3)16-21(23)19(22)4/h19-20,22H,2,5-17H2,1,3-4H3
InChIKeyMKOZKGNRGCEFBO-UHFFFAOYSA-N
XLogP7.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 156811844) is 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)C1CC(=O)C(C)C([Se]CCCCCCCCCCCC)C1.
What is the InChIKey of 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is MKOZKGNRGCEFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40OSe/c1-5-6-7-8-9-10-11-12-13-14-15-24-22-17-20(18(2)3)16-21(23)19(22)4/h19-20,22H,2,5-17H2,1,3-4H3.
What are the key properties of 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 399.52 g/mol, XLogP of 7.01, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylselanyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 156811844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).