(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate

C16H20O4 — CID 88985259

IUPAC(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)COC(c2ccccc2)OC1
InChIInChI=1S/C16H20O4/c1-12(2)14(17)18-9-16(3)10-19-15(20-11-16)13-7-5-4-6-8-13/h4-8,15H,1,9-11H2,2-3H3
InChIKeyAKRVVQIGNYRSAA-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.86
Rot. Bonds4

About (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate

(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate (PubChem CID 88985259) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
PubChem CID88985259
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)COC(c2ccccc2)OC1
InChIInChI=1S/C16H20O4/c1-12(2)14(17)18-9-16(3)10-19-15(20-11-16)13-7-5-4-6-8-13/h4-8,15H,1,9-11H2,2-3H3
InChIKeyAKRVVQIGNYRSAA-UHFFFAOYSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate (CID 88985259) is (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(C)COC(c2ccccc2)OC1.
What is the InChIKey of (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate?
The InChIKey is AKRVVQIGNYRSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(2)14(17)18-9-16(3)10-19-15(20-11-16)13-7-5-4-6-8-13/h4-8,15H,1,9-11H2,2-3H3.
What are the key properties of (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate?
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88985259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).