3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid

C15H28O5 — CID 54445651

IUPAC3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(COCCCCCC)OCCOCC
InChIInChI=1S/C15H28O5/c1-4-6-7-8-9-19-12-14(13(3)15(16)17)20-11-10-18-5-2/h14H,3-12H2,1-2H3,(H,16,17)
InChIKeyWRHXNLBDQWQHFK-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.65
Rot. Bonds14

About 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid

3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid (PubChem CID 54445651) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid
PubChem CID54445651
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(COCCCCCC)OCCOCC
InChIInChI=1S/C15H28O5/c1-4-6-7-8-9-19-12-14(13(3)15(16)17)20-11-10-18-5-2/h14H,3-12H2,1-2H3,(H,16,17)
InChIKeyWRHXNLBDQWQHFK-UHFFFAOYSA-N
XLogP2.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid?
The IUPAC name of 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid (CID 54445651) is 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid.
What is the SMILES notation for 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid?
The canonical SMILES for 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid is C=C(C(=O)O)C(COCCCCCC)OCCOCC.
What is the InChIKey of 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid?
The InChIKey is WRHXNLBDQWQHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-4-6-7-8-9-19-12-14(13(3)15(16)17)20-11-10-18-5-2/h14H,3-12H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid?
3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid has a molecular weight of 288.38 g/mol, XLogP of 2.65, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)-4-hexoxy-2-methylidenebutanoic acid is sourced from PubChem (CID 54445651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).