5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid

C9H14O4 — CID 91349686

IUPAC5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid
SMILESC=C(C(=O)O)C(CCO)CC1CO1
InChIInChI=1S/C9H14O4/c1-6(9(11)12)7(2-3-10)4-8-5-13-8/h7-8,10H,1-5H2,(H,11,12)
InChIKeyHLMLTLDVGDELPD-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.41
Rot. Bonds6

About 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid

5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid (PubChem CID 91349686) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid.

Molecular Properties

Compound Name5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid
PubChem CID91349686
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid
SMILESC=C(C(=O)O)C(CCO)CC1CO1
InChIInChI=1S/C9H14O4/c1-6(9(11)12)7(2-3-10)4-8-5-13-8/h7-8,10H,1-5H2,(H,11,12)
InChIKeyHLMLTLDVGDELPD-UHFFFAOYSA-N
XLogP0.41
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid?
The IUPAC name of 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid (CID 91349686) is 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid.
What is the SMILES notation for 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid?
The canonical SMILES for 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid is C=C(C(=O)O)C(CCO)CC1CO1.
What is the InChIKey of 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid?
The InChIKey is HLMLTLDVGDELPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(9(11)12)7(2-3-10)4-8-5-13-8/h7-8,10H,1-5H2,(H,11,12).
What are the key properties of 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid?
5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid has a molecular weight of 186.21 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylidene-3-(oxiran-2-ylmethyl)pentanoic acid is sourced from PubChem (CID 91349686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).