ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate

C12H20O3 — CID 10889211

IUPACethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\CCC[C@@H](C)O
InChIInChI=1S/C12H20O3/c1-3-15-12(14)10-8-6-4-5-7-9-11(2)13/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3/b6-4+,10-8-/t11-/m1/s1
InChIKeyLTHMZLZFQXPZHS-BTIHDQLTSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds7

About ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate

ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate (PubChem CID 10889211) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate
PubChem CID10889211
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\CCC[C@@H](C)O
InChIInChI=1S/C12H20O3/c1-3-15-12(14)10-8-6-4-5-7-9-11(2)13/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3/b6-4+,10-8-/t11-/m1/s1
InChIKeyLTHMZLZFQXPZHS-BTIHDQLTSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate (CID 10889211) is ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate is CCOC(=O)/C=C\C=C\CCC[C@@H](C)O.
What is the InChIKey of ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate?
The InChIKey is LTHMZLZFQXPZHS-BTIHDQLTSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-15-12(14)10-8-6-4-5-7-9-11(2)13/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3/b6-4+,10-8-/t11-/m1/s1.
What are the key properties of ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate?
ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,9R)-9-hydroxydeca-2,4-dienoate is sourced from PubChem (CID 10889211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).