5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid

C12H22O6 — CID 87831098

IUPAC5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid
SMILESCCC(C)CCOC(=O)C(O)(O)CCCC(=O)O
InChIInChI=1S/C12H22O6/c1-3-9(2)6-8-18-11(15)12(16,17)7-4-5-10(13)14/h9,16-17H,3-8H2,1-2H3,(H,13,14)
InChIKeyWRJQKYBAZPJPFF-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.90
Rot. Bonds9

About 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid

5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid (PubChem CID 87831098) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid
PubChem CID87831098
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid
SMILESCCC(C)CCOC(=O)C(O)(O)CCCC(=O)O
InChIInChI=1S/C12H22O6/c1-3-9(2)6-8-18-11(15)12(16,17)7-4-5-10(13)14/h9,16-17H,3-8H2,1-2H3,(H,13,14)
InChIKeyWRJQKYBAZPJPFF-UHFFFAOYSA-N
XLogP0.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-dihydroxy-5-oxo-5-propoxypentanoic acid
CID 54104484
bis(3-methylpentyl) pentanedioate
CID 91706840
(18R)-18-methylicosanoic acid
CID 71587706
5-(2,6-dimethyloctoxy)-5-oxopentanoic acid
CID 166045696
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
3-methylpentyl 2-methylbutanoate
CID 3019319
3-methylpentyl dodecanoate
CID 102295141
9-hydroxy-5,9-dimethyldecanoic acid
CID 170558406
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970
3,7,11,15-tetramethylhexadecyl 2-hydroxy-2-methylpropanoate
CID 166505156

Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid?
The IUPAC name of 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid (CID 87831098) is 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid.
What is the SMILES notation for 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid?
The canonical SMILES for 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid is CCC(C)CCOC(=O)C(O)(O)CCCC(=O)O.
What is the InChIKey of 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid?
The InChIKey is WRJQKYBAZPJPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-3-9(2)6-8-18-11(15)12(16,17)7-4-5-10(13)14/h9,16-17H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid?
5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid has a molecular weight of 262.30 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-6-(3-methylpentoxy)-6-oxohexanoic acid is sourced from PubChem (CID 87831098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).