(E)-2-prop-2-enoxynon-3-enoic acid

C12H20O3 — CID 102146865

IUPAC(E)-2-prop-2-enoxynon-3-enoic acid
SMILESC=CCOC(/C=C/CCCCC)C(=O)O
InChIInChI=1S/C12H20O3/c1-3-5-6-7-8-9-11(12(13)14)15-10-4-2/h4,8-9,11H,2-3,5-7,10H2,1H3,(H,13,14)/b9-8+
InChIKeyXLSBAOAFWSSVMY-CMDGGOBGSA-N
MW212.29 g/mol
LogP2.78
Rot. Bonds9

About (E)-2-prop-2-enoxynon-3-enoic acid

(E)-2-prop-2-enoxynon-3-enoic acid (PubChem CID 102146865) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-2-prop-2-enoxynon-3-enoic acid.

Molecular Properties

Compound Name(E)-2-prop-2-enoxynon-3-enoic acid
PubChem CID102146865
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E)-2-prop-2-enoxynon-3-enoic acid
SMILESC=CCOC(/C=C/CCCCC)C(=O)O
InChIInChI=1S/C12H20O3/c1-3-5-6-7-8-9-11(12(13)14)15-10-4-2/h4,8-9,11H,2-3,5-7,10H2,1H3,(H,13,14)/b9-8+
InChIKeyXLSBAOAFWSSVMY-CMDGGOBGSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-oct-2-enyl] 2-hydroxybutanoate
CID 71450082
[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate
CID 71457231
[(Z)-oct-2-enyl] 2-hydroxybutanoate
CID 71457232
2,5-Dihydro-2-furancarboxylic acid
CID 12200717
3,6-dihydro-2H-pyran-2-carboxylic acid
CID 14139962
(E)-hex-2-enyl lactate
CID 6366079
2-[(2E,6Z,9Z,12Z)-pentadeca-2,6,9,12-tetraenoxy]acetic acid
CID 44559943
2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenoxy]acetic acid
CID 44559944
3-Oxaheneicosa-5,9,12,15,18-pentaenoic acid
CID 44584287
trans-2-Hexenyl lactate
CID 3020789
Propanoic acid, 2-hydroxy-, 2-hexenyl ester, (Z)-
CID 44149409
5-Methyl-2,5-dihydrofuran-2-carboxylic acid
CID 12634720

Frequently Asked Questions

What is the IUPAC name of (E)-2-prop-2-enoxynon-3-enoic acid?
The IUPAC name of (E)-2-prop-2-enoxynon-3-enoic acid (CID 102146865) is (E)-2-prop-2-enoxynon-3-enoic acid.
What is the SMILES notation for (E)-2-prop-2-enoxynon-3-enoic acid?
The canonical SMILES for (E)-2-prop-2-enoxynon-3-enoic acid is C=CCOC(/C=C/CCCCC)C(=O)O.
What is the InChIKey of (E)-2-prop-2-enoxynon-3-enoic acid?
The InChIKey is XLSBAOAFWSSVMY-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-6-7-8-9-11(12(13)14)15-10-4-2/h4,8-9,11H,2-3,5-7,10H2,1H3,(H,13,14)/b9-8+.
What are the key properties of (E)-2-prop-2-enoxynon-3-enoic acid?
(E)-2-prop-2-enoxynon-3-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-prop-2-enoxynon-3-enoic acid is sourced from PubChem (CID 102146865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).