5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid

C9H14O4 — CID 10932149

IUPAC5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid
SMILESC=C(C)C(CCC(=O)OC)C(=O)O
InChIInChI=1S/C9H14O4/c1-6(2)7(9(11)12)4-5-8(10)13-3/h7H,1,4-5H2,2-3H3,(H,11,12)
InChIKeyKIINVCJXLPORTK-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds5

About 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid

5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid (PubChem CID 10932149) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid.

Molecular Properties

Compound Name5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid
PubChem CID10932149
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid
SMILESC=C(C)C(CCC(=O)OC)C(=O)O
InChIInChI=1S/C9H14O4/c1-6(2)7(9(11)12)4-5-8(10)13-3/h7H,1,4-5H2,2-3H3,(H,11,12)
InChIKeyKIINVCJXLPORTK-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid?
The IUPAC name of 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid (CID 10932149) is 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid.
What is the SMILES notation for 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid?
The canonical SMILES for 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid is C=C(C)C(CCC(=O)OC)C(=O)O.
What is the InChIKey of 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid?
The InChIKey is KIINVCJXLPORTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)7(9(11)12)4-5-8(10)13-3/h7H,1,4-5H2,2-3H3,(H,11,12).
What are the key properties of 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid?
5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-oxo-2-prop-1-en-2-ylpentanoic acid is sourced from PubChem (CID 10932149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).