ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate

C15H25NO3Se — CID 176710118

IUPACethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate
SMILESCC.C[Se]C#N.OCC1=CC=C(OC2CC(O)C2)CC1
InChIInChI=1S/C11H16O3.C2H3NSe.C2H6/c12-7-8-1-3-10(4-2-8)14-11-5-9(13)6-11;1-4-2-3;1-2/h1,3,9,11-13H,2,4-7H2;1H3;1-2H3
InChIKeyINOYJZYOOYEJIZ-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.37
Rot. Bonds3

About ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate

ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate (PubChem CID 176710118) has the molecular formula C15H25NO3Se and a molecular weight of 346.33 g/mol. Its IUPAC name is ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate.

Molecular Properties

Compound Nameethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate
PubChem CID176710118
Molecular FormulaC15H25NO3Se
Molecular Weight346.33 g/mol
Exact Mass347.10
IUPAC Nameethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate
SMILESCC.C[Se]C#N.OCC1=CC=C(OC2CC(O)C2)CC1
InChIInChI=1S/C11H16O3.C2H3NSe.C2H6/c12-7-8-1-3-10(4-2-8)14-11-5-9(13)6-11;1-4-2-3;1-2/h1,3,9,11-13H,2,4-7H2;1H3;1-2H3
InChIKeyINOYJZYOOYEJIZ-UHFFFAOYSA-N
XLogP2.37
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate?
The IUPAC name of ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate (CID 176710118) is ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate.
What is the SMILES notation for ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate?
The canonical SMILES for ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate is CC.C[Se]C#N.OCC1=CC=C(OC2CC(O)C2)CC1.
What is the InChIKey of ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate?
The InChIKey is INOYJZYOOYEJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C2H3NSe.C2H6/c12-7-8-1-3-10(4-2-8)14-11-5-9(13)6-11;1-4-2-3;1-2/h1,3,9,11-13H,2,4-7H2;1H3;1-2H3.
What are the key properties of ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate?
ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate has a molecular weight of 346.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]oxycyclobutan-1-ol;methyl selenocyanate is sourced from PubChem (CID 176710118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).