3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate

C18H24O5 — CID 145217199

IUPAC3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1COC(c2ccc(OC)cc2)OC1
InChIInChI=1S/C18H24O5/c1-13(2)17(19)21-10-4-5-14-11-22-18(23-12-14)15-6-8-16(20-3)9-7-15/h6-9,14,18H,1,4-5,10-12H2,2-3H3
InChIKeyHMZRXCDWIMQQEH-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.26
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate

3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate (PubChem CID 145217199) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
PubChem CID145217199
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1COC(c2ccc(OC)cc2)OC1
InChIInChI=1S/C18H24O5/c1-13(2)17(19)21-10-4-5-14-11-22-18(23-12-14)15-6-8-16(20-3)9-7-15/h6-9,14,18H,1,4-5,10-12H2,2-3H3
InChIKeyHMZRXCDWIMQQEH-UHFFFAOYSA-N
XLogP3.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate (CID 145217199) is 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC1COC(c2ccc(OC)cc2)OC1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate?
The InChIKey is HMZRXCDWIMQQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-13(2)17(19)21-10-4-5-14-11-22-18(23-12-14)15-6-8-16(20-3)9-7-15/h6-9,14,18H,1,4-5,10-12H2,2-3H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate?
3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 145217199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).