ethyl (2E)-2-(hydroxymethylidene)octanoate

C11H20O3 — CID 13330676

IUPACethyl (2E)-2-(hydroxymethylidene)octanoate
SMILESCCCCCC/C(=C\O)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-3-5-6-7-8-10(9-12)11(13)14-4-2/h9,12H,3-8H2,1-2H3/b10-9+
InChIKeyBYMIEVAKLSKHSE-MDZDMXLPSA-N
MW200.28 g/mol
LogP2.96
Rot. Bonds7

About ethyl (2E)-2-(hydroxymethylidene)octanoate

ethyl (2E)-2-(hydroxymethylidene)octanoate (PubChem CID 13330676) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl (2E)-2-(hydroxymethylidene)octanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(hydroxymethylidene)octanoate
PubChem CID13330676
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl (2E)-2-(hydroxymethylidene)octanoate
SMILESCCCCCC/C(=C\O)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-3-5-6-7-8-10(9-12)11(13)14-4-2/h9,12H,3-8H2,1-2H3/b10-9+
InChIKeyBYMIEVAKLSKHSE-MDZDMXLPSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(hydroxymethylidene)octanoate?
The IUPAC name of ethyl (2E)-2-(hydroxymethylidene)octanoate (CID 13330676) is ethyl (2E)-2-(hydroxymethylidene)octanoate.
What is the SMILES notation for ethyl (2E)-2-(hydroxymethylidene)octanoate?
The canonical SMILES for ethyl (2E)-2-(hydroxymethylidene)octanoate is CCCCCC/C(=C\O)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(hydroxymethylidene)octanoate?
The InChIKey is BYMIEVAKLSKHSE-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-6-7-8-10(9-12)11(13)14-4-2/h9,12H,3-8H2,1-2H3/b10-9+.
What are the key properties of ethyl (2E)-2-(hydroxymethylidene)octanoate?
ethyl (2E)-2-(hydroxymethylidene)octanoate has a molecular weight of 200.28 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(hydroxymethylidene)octanoate is sourced from PubChem (CID 13330676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).