1-butyl-3-phenylselenonylcyclohex-2-en-1-ol

C16H22O3Se — CID 12757736

IUPAC1-butyl-3-phenylselenonylcyclohex-2-en-1-ol
SMILESCCCCC1(O)C=C([Se](=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C16H22O3Se/c1-2-3-11-16(17)12-7-10-15(13-16)20(18,19)14-8-5-4-6-9-14/h4-6,8-9,13,17H,2-3,7,10-12H2,1H3
InChIKeyMVPPRYMIWLQECT-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.77
Rot. Bonds5

About 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol

1-butyl-3-phenylselenonylcyclohex-2-en-1-ol (PubChem CID 12757736) has the molecular formula C16H22O3Se and a molecular weight of 341.31 g/mol. Its IUPAC name is 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-butyl-3-phenylselenonylcyclohex-2-en-1-ol
PubChem CID12757736
Molecular FormulaC16H22O3Se
Molecular Weight341.31 g/mol
Exact Mass342.07
IUPAC Name1-butyl-3-phenylselenonylcyclohex-2-en-1-ol
SMILESCCCCC1(O)C=C([Se](=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C16H22O3Se/c1-2-3-11-16(17)12-7-10-15(13-16)20(18,19)14-8-5-4-6-9-14/h4-6,8-9,13,17H,2-3,7,10-12H2,1H3
InChIKeyMVPPRYMIWLQECT-UHFFFAOYSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol?
The IUPAC name of 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol (CID 12757736) is 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol.
What is the SMILES notation for 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol?
The canonical SMILES for 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol is CCCCC1(O)C=C([Se](=O)(=O)c2ccccc2)CCC1.
What is the InChIKey of 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol?
The InChIKey is MVPPRYMIWLQECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3Se/c1-2-3-11-16(17)12-7-10-15(13-16)20(18,19)14-8-5-4-6-9-14/h4-6,8-9,13,17H,2-3,7,10-12H2,1H3.
What are the key properties of 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol?
1-butyl-3-phenylselenonylcyclohex-2-en-1-ol has a molecular weight of 341.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-phenylselenonylcyclohex-2-en-1-ol is sourced from PubChem (CID 12757736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).