5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H16O6 — CID 168600062

IUPAC5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC#CCOc1ccc(OC)cc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H16O6/c1-5-8-21-14-7-6-12(20-4)9-11(14)10-13-15(18)22-17(2,3)23-16(13)19/h1,6-7,9-10H,8H2,2-4H3
InChIKeyJJHRVLXVIBPCOL-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.93
Rot. Bonds4

About 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168600062) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168600062
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC#CCOc1ccc(OC)cc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H16O6/c1-5-8-21-14-7-6-12(20-4)9-11(14)10-13-15(18)22-17(2,3)23-16(13)19/h1,6-7,9-10H,8H2,2-4H3
InChIKeyJJHRVLXVIBPCOL-UHFFFAOYSA-N
XLogP1.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-5-methoxyphenoxy]acetonitrile
CID 168600189
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 19578233
5-[[2-(3-methoxyphenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598306
1-(2-methoxyphenyl)-N-[(E)-(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methanamine
CID 17245574
5-[[2-(benzenesulfonyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600452
2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 2733006
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
5-[(4-methoxy-2-morpholin-4-ylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 42801011
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
CID 168599060
5-methoxy-2-prop-2-ynoxybenzamide
CID 75485081
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128
5-[[2,4-bis(prop-2-enoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600065

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168600062) is 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is C#CCOc1ccc(OC)cc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JJHRVLXVIBPCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-5-8-21-14-7-6-12(20-4)9-11(14)10-13-15(18)22-17(2,3)23-16(13)19/h1,6-7,9-10H,8H2,2-4H3.
What are the key properties of 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 316.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168600062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).