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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Related Compounds

6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
CID 101009950
3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
CID 145217169
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-5-[4-(5-pentyl-1,3-dioxan-2-yl)phenyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164101
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
2-[2-(4-methoxyphenyl)acetyl]oxyethyl 2-methylprop-2-enoate
CID 118031006
[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 135244375
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
2-(2,2,4,4-tetrafluorooxetan-3-yl)ethyl 2-methylprop-2-enoate
CID 66631874

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).