[5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate

C17H28O5 — CID 23534044

IUPAC[5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate
SMILESC=CC(=O)CC(C)(C)C1OCC(CC)(COC(=O)CC)CO1
InChIInChI=1S/C17H28O5/c1-6-13(18)9-16(4,5)15-21-11-17(8-3,12-22-15)10-20-14(19)7-2/h6,15H,1,7-12H2,2-5H3
InChIKeyXSKRDRDFFPOBIX-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.88
Rot. Bonds8

About [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate

[5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate (PubChem CID 23534044) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate.

Molecular Properties

Compound Name[5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate
PubChem CID23534044
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate
SMILESC=CC(=O)CC(C)(C)C1OCC(CC)(COC(=O)CC)CO1
InChIInChI=1S/C17H28O5/c1-6-13(18)9-16(4,5)15-21-11-17(8-3,12-22-15)10-20-14(19)7-2/h6,15H,1,7-12H2,2-5H3
InChIKeyXSKRDRDFFPOBIX-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-Ethyl-5-(2-oxobut-3-enyl)-1,3-dioxan-2-yl]-5-methylhex-1-en-3-one
CID 19008516
[2-(2,5-Dimethyl-4-oxohex-5-en-2-yl)-5-methyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
CID 59950291
6-[2-(4-Oxohex-5-enoxymethoxymethyl)-2-(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59994908
5-(5-Ethyl-2-methyl-5-prop-2-enoyl-1,3-dioxan-2-yl)-5-methylhex-1-en-3-one
CID 67745243
[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 [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate?
The IUPAC name of [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate (CID 23534044) is [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate.
What is the SMILES notation for [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate?
The canonical SMILES for [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate is C=CC(=O)CC(C)(C)C1OCC(CC)(COC(=O)CC)CO1.
What is the InChIKey of [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate?
The InChIKey is XSKRDRDFFPOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-13(18)9-16(4,5)15-21-11-17(8-3,12-22-15)10-20-14(19)7-2/h6,15H,1,7-12H2,2-5H3.
What are the key properties of [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate?
[5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate has a molecular weight of 312.41 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate is sourced from PubChem (CID 23534044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).