4-dodecoxy-2-methylidene-4-oxobutanoic acid

C17H30O4 — CID 44607782

IUPAC4-dodecoxy-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(18)14-15(2)17(19)20/h2-14H2,1H3,(H,19,20)
InChIKeyVANYYAXEJNLEOM-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.48
Rot. Bonds14

About 4-dodecoxy-2-methylidene-4-oxobutanoic acid

4-dodecoxy-2-methylidene-4-oxobutanoic acid (PubChem CID 44607782) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-dodecoxy-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-dodecoxy-2-methylidene-4-oxobutanoic acid
PubChem CID44607782
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name4-dodecoxy-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(18)14-15(2)17(19)20/h2-14H2,1H3,(H,19,20)
InChIKeyVANYYAXEJNLEOM-UHFFFAOYSA-N
XLogP4.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-dodecoxy-2-methylidene-4-oxobutanoic acid (CID 44607782) is 4-dodecoxy-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-dodecoxy-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-dodecoxy-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)OCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 4-dodecoxy-2-methylidene-4-oxobutanoic acid?
The InChIKey is VANYYAXEJNLEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(18)14-15(2)17(19)20/h2-14H2,1H3,(H,19,20).
What are the key properties of 4-dodecoxy-2-methylidene-4-oxobutanoic acid?
4-dodecoxy-2-methylidene-4-oxobutanoic acid has a molecular weight of 298.42 g/mol, XLogP of 4.48, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 44607782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).