6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid

C13H22O5 — CID 54364628

IUPAC6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid
SMILESC=C(CC(C)(C)CC(=O)OCCCCO)C(=O)O
InChIInChI=1S/C13H22O5/c1-10(12(16)17)8-13(2,3)9-11(15)18-7-5-4-6-14/h14H,1,4-9H2,2-3H3,(H,16,17)
InChIKeyUOXKHCWRBOOYBH-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.75
Rot. Bonds9

About 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid

6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid (PubChem CID 54364628) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid
PubChem CID54364628
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid
SMILESC=C(CC(C)(C)CC(=O)OCCCCO)C(=O)O
InChIInChI=1S/C13H22O5/c1-10(12(16)17)8-13(2,3)9-11(15)18-7-5-4-6-14/h14H,1,4-9H2,2-3H3,(H,16,17)
InChIKeyUOXKHCWRBOOYBH-UHFFFAOYSA-N
XLogP1.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid?
The IUPAC name of 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid (CID 54364628) is 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid?
The canonical SMILES for 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid is C=C(CC(C)(C)CC(=O)OCCCCO)C(=O)O.
What is the InChIKey of 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid?
The InChIKey is UOXKHCWRBOOYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-10(12(16)17)8-13(2,3)9-11(15)18-7-5-4-6-14/h14H,1,4-9H2,2-3H3,(H,16,17).
What are the key properties of 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid?
6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxybutoxy)-4,4-dimethyl-2-methylidene-6-oxohexanoic acid is sourced from PubChem (CID 54364628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).