[2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate

C18H28O5 — CID 59950291

IUPAC[2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)(C)C1OCC(C)(COC(=O)C(=C)C)CO1
InChIInChI=1S/C18H28O5/c1-12(2)14(19)8-17(5,6)16-22-10-18(7,11-23-16)9-21-15(20)13(3)4/h16H,1,3,8-11H2,2,4-7H3
InChIKeyALYPONJKIPNZLS-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.05
Rot. Bonds7

About [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate

[2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate (PubChem CID 59950291) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
PubChem CID59950291
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)(C)C1OCC(C)(COC(=O)C(=C)C)CO1
InChIInChI=1S/C18H28O5/c1-12(2)14(19)8-17(5,6)16-22-10-18(7,11-23-16)9-21-15(20)13(3)4/h16H,1,3,8-11H2,2,4-7H3
InChIKeyALYPONJKIPNZLS-UHFFFAOYSA-N
XLogP3.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[5-Ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate
CID 23534044
[2-[5-Ethyl-5-(3-oxopent-4-enyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate
CID 60069254
[2-(2,6-Dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
CID 89189772
[2-[5-Ethyl-5-(2-methylidene-3-oxopent-4-enyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate
CID 89308075
[5-Ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate
CID 130180701

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate (CID 59950291) is [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)CC(C)(C)C1OCC(C)(COC(=O)C(=C)C)CO1.
What is the InChIKey of [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate?
The InChIKey is ALYPONJKIPNZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-12(2)14(19)8-17(5,6)16-22-10-18(7,11-23-16)9-21-15(20)13(3)4/h16H,1,3,8-11H2,2,4-7H3.
What are the key properties of [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate?
[2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate has a molecular weight of 324.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59950291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).