5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one

C18H34O4 — CID 87229154

IUPAC5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one
SMILES[2H]C([2H])(C)CCOC(C)(CCC=CO)CCC(C)=O.[2H]C([2H])([2H])CC(C)=O
InChIInChI=1S/C14H26O3.C4H8O/c1-4-5-12-17-14(3,9-6-7-11-15)10-8-13(2)16;1-3-4(2)5/h7,11,15H,4-6,8-10,12H2,1-3H3;3H2,1-2H3/i4D2;1D3
InChIKeyBRFJLKBKPJKSNO-HCVGVLHVSA-N
MW319.50 g/mol
LogP4.77
Rot. Bonds12

About 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one

5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one (PubChem CID 87229154) has the molecular formula C18H34O4 and a molecular weight of 319.50 g/mol. Its IUPAC name is 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one.

Molecular Properties

Compound Name5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one
PubChem CID87229154
Molecular FormulaC18H34O4
Molecular Weight319.50 g/mol
Exact Mass319.28
IUPAC Name5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one
SMILES[2H]C([2H])(C)CCOC(C)(CCC=CO)CCC(C)=O.[2H]C([2H])([2H])CC(C)=O
InChIInChI=1S/C14H26O3.C4H8O/c1-4-5-12-17-14(3,9-6-7-11-15)10-8-13(2)16;1-3-4(2)5/h7,11,15H,4-6,8-10,12H2,1-3H3;3H2,1-2H3/i4D2;1D3
InChIKeyBRFJLKBKPJKSNO-HCVGVLHVSA-N
XLogP4.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one with MolForge

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Related Compounds

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CID 123202958
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(4,4-dimethyl-7-oxooctyl) acetate
CID 11127631
6-bromo-5-methoxy-5-methylhexan-2-one
CID 10561030
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
5-[3-(4-ethylphenoxy)-3-methylbutoxy]-5-methylheptan-2-one
CID 146406541
3-methylnon-6-en-3-yl acetate
CID 131887994
(Z)-7-[(2-methylpropan-2-yl)oxy]hept-4-en-2-one
CID 118473565
tert-butyl 2-formyl-2-methyl-5-oxohexanoate
CID 132551540
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
acetic acid;tetracos-1-en-1-ol
CID 71418206
6-hydroxy-6-methylnonan-2-one
CID 90772739

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one?
The IUPAC name of 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one (CID 87229154) is 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one.
What is the SMILES notation for 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one?
The canonical SMILES for 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one is [2H]C([2H])(C)CCOC(C)(CCC=CO)CCC(C)=O.[2H]C([2H])([2H])CC(C)=O.
What is the InChIKey of 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one?
The InChIKey is BRFJLKBKPJKSNO-HCVGVLHVSA-N. The full InChI is InChI=1S/C14H26O3.C4H8O/c1-4-5-12-17-14(3,9-6-7-11-15)10-8-13(2)16;1-3-4(2)5/h7,11,15H,4-6,8-10,12H2,1-3H3;3H2,1-2H3/i4D2;1D3.
What are the key properties of 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one?
5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one has a molecular weight of 319.50 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dideuteriobutoxy)-9-hydroxy-5-methylnon-8-en-2-one;4,4,4-trideuteriobutan-2-one is sourced from PubChem (CID 87229154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).