4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid

C15H20O5 — CID 66769353

IUPAC4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid
SMILESC=C(CC(OCC)(OCC)Oc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O5/c1-4-18-15(19-5-2,11-12(3)14(16)17)20-13-9-7-6-8-10-13/h6-10H,3-5,11H2,1-2H3,(H,16,17)
InChIKeyROTNKCKJDDMDMK-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.82
Rot. Bonds9

About 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid

4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid (PubChem CID 66769353) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid.

Molecular Properties

Compound Name4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid
PubChem CID66769353
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid
SMILESC=C(CC(OCC)(OCC)Oc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O5/c1-4-18-15(19-5-2,11-12(3)14(16)17)20-13-9-7-6-8-10-13/h6-10H,3-5,11H2,1-2H3,(H,16,17)
InChIKeyROTNKCKJDDMDMK-UHFFFAOYSA-N
XLogP2.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-methylidene-4-phenoxybutanoic acid
CID 66769514
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
2,2-diphenoxybutanoic acid
CID 159827255
[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate
CID 89187894
1,1-diphenoxypropoxyphosphane
CID 175052143
1,1-diethoxy-2-methyl-2-phenoxyhexan-1-ol
CID 163973331
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
2-methylidene-4,4-diphenoxybutanoic acid
CID 90113490
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
methyl 2,2-diethoxy-2-(4-phenoxyphenyl)acetate
CID 19797930
2-phenoxy-2-phenylbutanoic acid
CID 20567350
2-methylidenebutanoic acid;phenol;hydrate
CID 158804771

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid?
The IUPAC name of 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid (CID 66769353) is 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid.
What is the SMILES notation for 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid?
The canonical SMILES for 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid is C=C(CC(OCC)(OCC)Oc1ccccc1)C(=O)O.
What is the InChIKey of 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid?
The InChIKey is ROTNKCKJDDMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-18-15(19-5-2,11-12(3)14(16)17)20-13-9-7-6-8-10-13/h6-10H,3-5,11H2,1-2H3,(H,16,17).
What are the key properties of 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid?
4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2-methylidene-4-phenoxybutanoic acid is sourced from PubChem (CID 66769353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).