4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one

C13H14O4 — CID 175525500

IUPAC4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one
SMILESC=C1COC(=O)OC1(C)c1cccc(OC)c1
InChIInChI=1S/C13H14O4/c1-9-8-16-12(14)17-13(9,2)10-5-4-6-11(7-10)15-3/h4-7H,1,8H2,2-3H3
InChIKeyNXDWKXULTNZSTD-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.63
Rot. Bonds2

About 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one

4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one (PubChem CID 175525500) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one
PubChem CID175525500
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one
SMILESC=C1COC(=O)OC1(C)c1cccc(OC)c1
InChIInChI=1S/C13H14O4/c1-9-8-16-12(14)17-13(9,2)10-5-4-6-11(7-10)15-3/h4-7H,1,8H2,2-3H3
InChIKeyNXDWKXULTNZSTD-UHFFFAOYSA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
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CID 10133470
2-methylideneoxirane;methyl 3-methoxybenzoate
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CID 153363676

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one?
The IUPAC name of 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one (CID 175525500) is 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one?
The canonical SMILES for 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one is C=C1COC(=O)OC1(C)c1cccc(OC)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one?
The InChIKey is NXDWKXULTNZSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9-8-16-12(14)17-13(9,2)10-5-4-6-11(7-10)15-3/h4-7H,1,8H2,2-3H3.
What are the key properties of 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one?
4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-4-methyl-5-methylidene-1,3-dioxan-2-one is sourced from PubChem (CID 175525500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).