5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane

C17H23NO6 — CID 86200702

IUPAC5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane
SMILESC=CCCOc1ccc(OCC2([N+](=O)[O-])COC(C)(C)OC2)cc1
InChIInChI=1S/C17H23NO6/c1-4-5-10-21-14-6-8-15(9-7-14)22-11-17(18(19)20)12-23-16(2,3)24-13-17/h4,6-9H,1,5,10-13H2,2-3H3
InChIKeyHMCOOKZRHKEIGA-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.82
Rot. Bonds8

About 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane

5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane (PubChem CID 86200702) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane.

Molecular Properties

Compound Name5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane
PubChem CID86200702
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane
SMILESC=CCCOc1ccc(OCC2([N+](=O)[O-])COC(C)(C)OC2)cc1
InChIInChI=1S/C17H23NO6/c1-4-5-10-21-14-6-8-15(9-7-14)22-11-17(18(19)20)12-23-16(2,3)24-13-17/h4,6-9H,1,5,10-13H2,2-3H3
InChIKeyHMCOOKZRHKEIGA-UHFFFAOYSA-N
XLogP2.82
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-but-3-enoxyphenyl)acetamide
CID 11195080
(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate
CID 2062320
2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
CID 88976986
1-but-3-enoxy-4-tert-butylbenzene
CID 42600781
2-[4-[2-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59129637
1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
2-[(4-but-3-enoxyphenoxy)methyl]oxirane
CID 57158633
(4-but-3-enoxyphenyl)-(4-methoxyphenyl)diazene
CID 71359272
2-(4-but-3-enoxyphenyl)-1,3-dioxolane
CID 134895212
2-methyl-2-[(4-methylsulfonylphenoxy)methyl]oxirane
CID 66336733
3-but-3-enoxy-5-nitro-N-propylaniline
CID 80860870
1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene
CID 152535870

Frequently Asked Questions

What is the IUPAC name of 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane?
The IUPAC name of 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane (CID 86200702) is 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane.
What is the SMILES notation for 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane?
The canonical SMILES for 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane is C=CCCOc1ccc(OCC2([N+](=O)[O-])COC(C)(C)OC2)cc1.
What is the InChIKey of 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane?
The InChIKey is HMCOOKZRHKEIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-4-5-10-21-14-6-8-15(9-7-14)22-11-17(18(19)20)12-23-16(2,3)24-13-17/h4,6-9H,1,5,10-13H2,2-3H3.
What are the key properties of 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane?
5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane has a molecular weight of 337.37 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-but-3-enoxyphenoxy)methyl]-2,2-dimethyl-5-nitro-1,3-dioxane is sourced from PubChem (CID 86200702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).