(5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile

C11H15NO3 — CID 162442136

IUPAC(5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile
SMILESCC1(C)COCC(O)C/C=C(/C#N)C1=O
InChIInChI=1S/C11H15NO3/c1-11(2)7-15-6-9(13)4-3-8(5-12)10(11)14/h3,9,13H,4,6-7H2,1-2H3/b8-3-
InChIKeyFMBFEAJICGHOML-BAQGIRSFSA-N
MW209.24 g/mol
LogP0.81
Rot. Bonds

About (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile

(5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile (PubChem CID 162442136) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile.

Molecular Properties

Compound Name(5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile
PubChem CID162442136
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile
SMILESCC1(C)COCC(O)C/C=C(/C#N)C1=O
InChIInChI=1S/C11H15NO3/c1-11(2)7-15-6-9(13)4-3-8(5-12)10(11)14/h3,9,13H,4,6-7H2,1-2H3/b8-3-
InChIKeyFMBFEAJICGHOML-BAQGIRSFSA-N
XLogP0.81
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile?
The IUPAC name of (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile (CID 162442136) is (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile.
What is the SMILES notation for (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile?
The canonical SMILES for (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile is CC1(C)COCC(O)C/C=C(/C#N)C1=O.
What is the InChIKey of (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile?
The InChIKey is FMBFEAJICGHOML-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2)7-15-6-9(13)4-3-8(5-12)10(11)14/h3,9,13H,4,6-7H2,1-2H3/b8-3-.
What are the key properties of (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile?
(5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile has a molecular weight of 209.24 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-hydroxy-8,8-dimethyl-7-oxo-2,3,4,9-tetrahydrooxonine-6-carbonitrile is sourced from PubChem (CID 162442136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).