1,3-dioxan-5-yl 2-methylprop-2-enoate

C8H12O4 — CID 18386436

IUPAC1,3-dioxan-5-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COCOC1
InChIInChI=1S/C8H12O4/c1-6(2)8(9)12-7-3-10-5-11-4-7/h7H,1,3-5H2,2H3
InChIKeyMKWLYHVMTQWQHI-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds2

About 1,3-dioxan-5-yl 2-methylprop-2-enoate

1,3-dioxan-5-yl 2-methylprop-2-enoate (PubChem CID 18386436) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,3-dioxan-5-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-dioxan-5-yl 2-methylprop-2-enoate
PubChem CID18386436
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1,3-dioxan-5-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COCOC1
InChIInChI=1S/C8H12O4/c1-6(2)8(9)12-7-3-10-5-11-4-7/h7H,1,3-5H2,2H3
InChIKeyMKWLYHVMTQWQHI-UHFFFAOYSA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
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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Related Compounds

Isopropylideneglyceryl methacrylate
CID 110950
Glycerol trimethacrylate
CID 81892
2-Propenoic acid, 2-methyl-, (2-oxo-1,3-dioxolan-4-yl)methyl ester
CID 11126977
2-Propenoic acid, 2-methyl-, 1,3-dioxolan-4-ylmethyl ester
CID 60131795
2-[1-(Acetoxy)-ethoxy]ethyl methacrylate
CID 11106763
(2-Methyl-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate
CID 15503910
2-(1-Methoxyethoxy)ethyl methacrylate
CID 15529245
2-Acetyloxypropyl 2-methylprop-2-enoate
CID 19357487
Methoxydiethoxyethyl methacrylate
CID 19792354
2-(t-Butoxycarbonyloxy)ethyl methacrylate
CID 20769920
2-[(Methoxycarbonyl)oxy]ethyl 2-methylprop-2-enoate
CID 21696399
[3-Acetyloxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 53881018

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-5-yl 2-methylprop-2-enoate?
The IUPAC name of 1,3-dioxan-5-yl 2-methylprop-2-enoate (CID 18386436) is 1,3-dioxan-5-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-dioxan-5-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-dioxan-5-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1COCOC1.
What is the InChIKey of 1,3-dioxan-5-yl 2-methylprop-2-enoate?
The InChIKey is MKWLYHVMTQWQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-6(2)8(9)12-7-3-10-5-11-4-7/h7H,1,3-5H2,2H3.
What are the key properties of 1,3-dioxan-5-yl 2-methylprop-2-enoate?
1,3-dioxan-5-yl 2-methylprop-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl 2-methylprop-2-enoate is sourced from PubChem (CID 18386436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).