3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid

C11H18O6 — CID 173302620

IUPAC3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid
SMILESCCC(OC)C(=CC(=O)O)C(=O)OCC(C)O
InChIInChI=1S/C11H18O6/c1-4-9(16-3)8(5-10(13)14)11(15)17-6-7(2)12/h5,7,9,12H,4,6H2,1-3H3,(H,13,14)
InChIKeyOAEWQFXSUKPITR-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.35
Rot. Bonds7

About 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid

3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid (PubChem CID 173302620) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid.

Molecular Properties

Compound Name3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid
PubChem CID173302620
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid
SMILESCCC(OC)C(=CC(=O)O)C(=O)OCC(C)O
InChIInChI=1S/C11H18O6/c1-4-9(16-3)8(5-10(13)14)11(15)17-6-7(2)12/h5,7,9,12H,4,6H2,1-3H3,(H,13,14)
InChIKeyOAEWQFXSUKPITR-UHFFFAOYSA-N
XLogP0.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid?
The IUPAC name of 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid (CID 173302620) is 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid.
What is the SMILES notation for 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid?
The canonical SMILES for 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid is CCC(OC)C(=CC(=O)O)C(=O)OCC(C)O.
What is the InChIKey of 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid?
The InChIKey is OAEWQFXSUKPITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-9(16-3)8(5-10(13)14)11(15)17-6-7(2)12/h5,7,9,12H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid?
3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropoxycarbonyl)-4-methoxyhex-2-enoic acid is sourced from PubChem (CID 173302620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).