4,4-dimethyl-3-methylidene-5-oxohexanoic acid

C9H14O3 — CID 538157

IUPAC4,4-dimethyl-3-methylidene-5-oxohexanoic acid
SMILESC=C(CC(=O)O)C(C)(C)C(C)=O
InChIInChI=1S/C9H14O3/c1-6(5-8(11)12)9(3,4)7(2)10/h1,5H2,2-4H3,(H,11,12)
InChIKeyOOPLUIIOACUCLL-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds4

About 4,4-dimethyl-3-methylidene-5-oxohexanoic acid

4,4-dimethyl-3-methylidene-5-oxohexanoic acid (PubChem CID 538157) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,4-dimethyl-3-methylidene-5-oxohexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-methylidene-5-oxohexanoic acid
PubChem CID538157
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4,4-dimethyl-3-methylidene-5-oxohexanoic acid
SMILESC=C(CC(=O)O)C(C)(C)C(C)=O
InChIInChI=1S/C9H14O3/c1-6(5-8(11)12)9(3,4)7(2)10/h1,5H2,2-4H3,(H,11,12)
InChIKeyOOPLUIIOACUCLL-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-methylidene-5-oxohexanoic acid?
The IUPAC name of 4,4-dimethyl-3-methylidene-5-oxohexanoic acid (CID 538157) is 4,4-dimethyl-3-methylidene-5-oxohexanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-methylidene-5-oxohexanoic acid?
The canonical SMILES for 4,4-dimethyl-3-methylidene-5-oxohexanoic acid is C=C(CC(=O)O)C(C)(C)C(C)=O.
What is the InChIKey of 4,4-dimethyl-3-methylidene-5-oxohexanoic acid?
The InChIKey is OOPLUIIOACUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(5-8(11)12)9(3,4)7(2)10/h1,5H2,2-4H3,(H,11,12).
What are the key properties of 4,4-dimethyl-3-methylidene-5-oxohexanoic acid?
4,4-dimethyl-3-methylidene-5-oxohexanoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-methylidene-5-oxohexanoic acid is sourced from PubChem (CID 538157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).