6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid

C17H22O6 — CID 91220905

IUPAC6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)Oc1cc(OCC)cc(OCC)c1)C(=O)O
InChIInChI=1S/C17H22O6/c1-4-21-13-9-14(22-5-2)11-15(10-13)23-16(18)8-6-7-12(3)17(19)20/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyJADXEVKFTMHYCE-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.20
Rot. Bonds10

About 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid

6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid (PubChem CID 91220905) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid
PubChem CID91220905
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)Oc1cc(OCC)cc(OCC)c1)C(=O)O
InChIInChI=1S/C17H22O6/c1-4-21-13-9-14(22-5-2)11-15(10-13)23-16(18)8-6-7-12(3)17(19)20/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyJADXEVKFTMHYCE-UHFFFAOYSA-N
XLogP3.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91267434
6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 90757196
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
(3,5-dihydroxyphenyl) pentanoate
CID 67920605
ethane;2-methylidenehexanoic acid
CID 162072915
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
2-methylidene-9-phenoxynonanoic acid
CID 57103859

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid?
The IUPAC name of 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid (CID 91220905) is 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid.
What is the SMILES notation for 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid?
The canonical SMILES for 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid is C=C(CCCC(=O)Oc1cc(OCC)cc(OCC)c1)C(=O)O.
What is the InChIKey of 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid?
The InChIKey is JADXEVKFTMHYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-4-21-13-9-14(22-5-2)11-15(10-13)23-16(18)8-6-7-12(3)17(19)20/h9-11H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid?
6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid is sourced from PubChem (CID 91220905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).