5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H22O5 — CID 168598113

IUPAC5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCOCc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C18H22O5/c1-4-5-9-21-12-14-8-6-7-13(10-14)11-15-16(19)22-18(2,3)23-17(15)20/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyNAXZXTMAWDRXMJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.22
Rot. Bonds6

About 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598113) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598113
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCOCc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C18H22O5/c1-4-5-9-21-12-14-8-6-7-13(10-14)11-15-16(19)22-18(2,3)23-17(15)20/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyNAXZXTMAWDRXMJ-UHFFFAOYSA-N
XLogP3.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

5-[[3-[(dibutylamino)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598029
5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598190
5-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598088
5-[(3-chloro-4-hexoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598183
2,2-dimethyl-5-[(4-propylphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598319
[[3-(butoxymethyl)phenyl]methylideneamino]urea
CID 168532062
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
5-[[4-methoxy-3-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600103
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
5-[(4-butoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599371
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598113) is 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCOCc1cccc(C=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NAXZXTMAWDRXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-5-9-21-12-14-8-6-7-13(10-14)11-15-16(19)22-18(2,3)23-17(15)20/h6-8,10-11H,4-5,9,12H2,1-3H3.
What are the key properties of 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 318.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(butoxymethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).