ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate

C12H22O3 — CID 10536598

IUPACethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate
SMILESCCCC/C=C\C(CCO)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-11(9-10-13)12(14)15-4-2/h7-8,11,13H,3-6,9-10H2,1-2H3/b8-7-
InChIKeyXFGXWWLPMWQWHB-FPLPWBNLSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds8

About ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate

ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate (PubChem CID 10536598) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate
PubChem CID10536598
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate
SMILESCCCC/C=C\C(CCO)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-3-5-6-7-8-11(9-10-13)12(14)15-4-2/h7-8,11,13H,3-6,9-10H2,1-2H3/b8-7-
InChIKeyXFGXWWLPMWQWHB-FPLPWBNLSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate?
The IUPAC name of ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate (CID 10536598) is ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate?
The canonical SMILES for ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate is CCCC/C=C\C(CCO)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate?
The InChIKey is XFGXWWLPMWQWHB-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-6-7-8-11(9-10-13)12(14)15-4-2/h7-8,11,13H,3-6,9-10H2,1-2H3/b8-7-.
What are the key properties of ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate?
ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-hydroxyethyl)oct-3-enoate is sourced from PubChem (CID 10536598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).