2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid

C11H18O4 — CID 118657950

IUPAC2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid
SMILESCC=CC(OCCOC)=C(CC)C(=O)O
InChIInChI=1S/C11H18O4/c1-4-6-10(15-8-7-14-3)9(5-2)11(12)13/h4,6H,5,7-8H2,1-3H3,(H,12,13)
InChIKeyZVPVSPHJMGKQII-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.97
Rot. Bonds7

About 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid

2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid (PubChem CID 118657950) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid
PubChem CID118657950
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid
SMILESCC=CC(OCCOC)=C(CC)C(=O)O
InChIInChI=1S/C11H18O4/c1-4-6-10(15-8-7-14-3)9(5-2)11(12)13/h4,6H,5,7-8H2,1-3H3,(H,12,13)
InChIKeyZVPVSPHJMGKQII-UHFFFAOYSA-N
XLogP1.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid?
The IUPAC name of 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid (CID 118657950) is 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid.
What is the SMILES notation for 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid?
The canonical SMILES for 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid is CC=CC(OCCOC)=C(CC)C(=O)O.
What is the InChIKey of 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid?
The InChIKey is ZVPVSPHJMGKQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-6-10(15-8-7-14-3)9(5-2)11(12)13/h4,6H,5,7-8H2,1-3H3,(H,12,13).
What are the key properties of 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid?
2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-methoxyethoxy)hexa-2,4-dienoic acid is sourced from PubChem (CID 118657950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).