ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate

C19H22O7 — CID 168599498

IUPACethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C19H22O7/c1-4-23-16(20)9-6-10-24-14-8-5-7-13(11-14)12-15-17(21)25-19(2,3)26-18(15)22/h5,7-8,11-12H,4,6,9-10H2,1-3H3
InChIKeyPKAUTGSXPAJTTD-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.63
Rot. Bonds7

About ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate

ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate (PubChem CID 168599498) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
PubChem CID168599498
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Nameethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C19H22O7/c1-4-23-16(20)9-6-10-24-14-8-5-7-13(11-14)12-15-17(21)25-19(2,3)26-18(15)22/h5,7-8,11-12H,4,6,9-10H2,1-3H3
InChIKeyPKAUTGSXPAJTTD-UHFFFAOYSA-N
XLogP2.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate with MolForge

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Related Compounds

5-[[3-(3-imidazol-1-ylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599926
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
ethyl 5-[3-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]pentanoate
CID 168592145
5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599652
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
CID 168599708
ethyl 6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196199
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
ethyl 4-[(5E)-5-[(3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199323
5-[[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598093
5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598113

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate (CID 168599498) is ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate is CCOC(=O)CCCOc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate?
The InChIKey is PKAUTGSXPAJTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7/c1-4-23-16(20)9-6-10-24-14-8-5-7-13(11-14)12-15-17(21)25-19(2,3)26-18(15)22/h5,7-8,11-12H,4,6,9-10H2,1-3H3.
What are the key properties of ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate?
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate has a molecular weight of 362.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate is sourced from PubChem (CID 168599498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).