3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid

C9H14O5 — CID 87375244

IUPAC3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid
SMILESC=CCC(O)(CC(=O)O)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-3-5-9(13,6-7(10)11)8(12)14-4-2/h3,13H,1,4-6H2,2H3,(H,10,11)
InChIKeyBPNGYFINBKQTQZ-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.33
Rot. Bonds6

About 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid

3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid (PubChem CID 87375244) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid
PubChem CID87375244
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid
SMILESC=CCC(O)(CC(=O)O)C(=O)OCC
InChIInChI=1S/C9H14O5/c1-3-5-9(13,6-7(10)11)8(12)14-4-2/h3,13H,1,4-6H2,2H3,(H,10,11)
InChIKeyBPNGYFINBKQTQZ-UHFFFAOYSA-N
XLogP0.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid?
The IUPAC name of 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid (CID 87375244) is 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid?
The canonical SMILES for 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid is C=CCC(O)(CC(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid?
The InChIKey is BPNGYFINBKQTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-5-9(13,6-7(10)11)8(12)14-4-2/h3,13H,1,4-6H2,2H3,(H,10,11).
What are the key properties of 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid?
3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-hydroxyhex-5-enoic acid is sourced from PubChem (CID 87375244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).