(2-methyl-1,4-dioxan-2-yl) prop-2-enoate

C8H12O4 — CID 58183630

IUPAC(2-methyl-1,4-dioxan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)COCCO1
InChIInChI=1S/C8H12O4/c1-3-7(9)12-8(2)6-10-4-5-11-8/h3H,1,4-6H2,2H3
InChIKeyGVSKPMXWYZOKEG-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds2

About (2-methyl-1,4-dioxan-2-yl) prop-2-enoate

(2-methyl-1,4-dioxan-2-yl) prop-2-enoate (PubChem CID 58183630) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2-methyl-1,4-dioxan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-1,4-dioxan-2-yl) prop-2-enoate
PubChem CID58183630
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2-methyl-1,4-dioxan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)COCCO1
InChIInChI=1S/C8H12O4/c1-3-7(9)12-8(2)6-10-4-5-11-8/h3H,1,4-6H2,2H3
InChIKeyGVSKPMXWYZOKEG-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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4-dioxan-2-yl) prop-2-enoate?
The IUPAC name of (2-methyl-1,4-dioxan-2-yl) prop-2-enoate (CID 58183630) is (2-methyl-1,4-dioxan-2-yl) prop-2-enoate.
What is the SMILES notation for (2-methyl-1,4-dioxan-2-yl) prop-2-enoate?
The canonical SMILES for (2-methyl-1,4-dioxan-2-yl) prop-2-enoate is C=CC(=O)OC1(C)COCCO1.
What is the InChIKey of (2-methyl-1,4-dioxan-2-yl) prop-2-enoate?
The InChIKey is GVSKPMXWYZOKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-7(9)12-8(2)6-10-4-5-11-8/h3H,1,4-6H2,2H3.
What are the key properties of (2-methyl-1,4-dioxan-2-yl) prop-2-enoate?
(2-methyl-1,4-dioxan-2-yl) prop-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 (2-methyl-1,4-dioxan-2-yl) prop-2-enoate is sourced from PubChem (CID 58183630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).