ethyl 4-ethyl-3-hydroxyhept-6-enoate

C11H20O3 — CID 86646120

IUPACethyl 4-ethyl-3-hydroxyhept-6-enoate
SMILESC=CCC(CC)C(O)CC(=O)OCC
InChIInChI=1S/C11H20O3/c1-4-7-9(5-2)10(12)8-11(13)14-6-3/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyXYBOFXPIMAGSTL-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.90
Rot. Bonds7

About ethyl 4-ethyl-3-hydroxyhept-6-enoate

ethyl 4-ethyl-3-hydroxyhept-6-enoate (PubChem CID 86646120) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 4-ethyl-3-hydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl 4-ethyl-3-hydroxyhept-6-enoate
PubChem CID86646120
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 4-ethyl-3-hydroxyhept-6-enoate
SMILESC=CCC(CC)C(O)CC(=O)OCC
InChIInChI=1S/C11H20O3/c1-4-7-9(5-2)10(12)8-11(13)14-6-3/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyXYBOFXPIMAGSTL-UHFFFAOYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.90
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 ethyl 4-ethyl-3-hydroxyhept-6-enoate?
The IUPAC name of ethyl 4-ethyl-3-hydroxyhept-6-enoate (CID 86646120) is ethyl 4-ethyl-3-hydroxyhept-6-enoate.
What is the SMILES notation for ethyl 4-ethyl-3-hydroxyhept-6-enoate?
The canonical SMILES for ethyl 4-ethyl-3-hydroxyhept-6-enoate is C=CCC(CC)C(O)CC(=O)OCC.
What is the InChIKey of ethyl 4-ethyl-3-hydroxyhept-6-enoate?
The InChIKey is XYBOFXPIMAGSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-7-9(5-2)10(12)8-11(13)14-6-3/h4,9-10,12H,1,5-8H2,2-3H3.
What are the key properties of ethyl 4-ethyl-3-hydroxyhept-6-enoate?
ethyl 4-ethyl-3-hydroxyhept-6-enoate has a molecular weight of 200.28 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-3-hydroxyhept-6-enoate is sourced from PubChem (CID 86646120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).