4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile

C14H21NO3 — CID 13115554

IUPAC4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile
SMILESCCCC1(O)C2(CCCCC2)OC(=O)C1(C)C#N
InChIInChI=1S/C14H21NO3/c1-3-7-14(17)12(2,10-15)11(16)18-13(14)8-5-4-6-9-13/h17H,3-9H2,1-2H3
InChIKeyDSHUWBLGZRFHSZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.31
Rot. Bonds2

About 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile

4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile (PubChem CID 13115554) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile
PubChem CID13115554
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile
SMILESCCCC1(O)C2(CCCCC2)OC(=O)C1(C)C#N
InChIInChI=1S/C14H21NO3/c1-3-7-14(17)12(2,10-15)11(16)18-13(14)8-5-4-6-9-13/h17H,3-9H2,1-2H3
InChIKeyDSHUWBLGZRFHSZ-UHFFFAOYSA-N
XLogP2.31
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile?
The IUPAC name of 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile (CID 13115554) is 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile.
What is the SMILES notation for 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile?
The canonical SMILES for 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile is CCCC1(O)C2(CCCCC2)OC(=O)C1(C)C#N.
What is the InChIKey of 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile?
The InChIKey is DSHUWBLGZRFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-7-14(17)12(2,10-15)11(16)18-13(14)8-5-4-6-9-13/h17H,3-9H2,1-2H3.
What are the key properties of 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile?
4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-2-oxo-4-propyl-1-oxaspiro[4.5]decane-3-carbonitrile is sourced from PubChem (CID 13115554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).