[2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate

C20H32O5 — CID 89189772

IUPAC[2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(C)(C)C1OCC(CC)(COC(=O)C(=C)C)CO1
InChIInChI=1S/C20H32O5/c1-8-20(11-23-17(22)15(4)5)12-24-18(25-13-20)19(6,7)10-9-16(21)14(2)3/h18H,2,4,8-13H2,1,3,5-7H3
InChIKeyFJZYVSMRPSZJMA-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.83
Rot. Bonds9

About [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate

[2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate (PubChem CID 89189772) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
PubChem CID89189772
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(C)(C)C1OCC(CC)(COC(=O)C(=C)C)CO1
InChIInChI=1S/C20H32O5/c1-8-20(11-23-17(22)15(4)5)12-24-18(25-13-20)19(6,7)10-9-16(21)14(2)3/h18H,2,4,8-13H2,1,3,5-7H3
InChIKeyFJZYVSMRPSZJMA-UHFFFAOYSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate (CID 89189772) is [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)CCC(C)(C)C1OCC(CC)(COC(=O)C(=C)C)CO1.
What is the InChIKey of [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate?
The InChIKey is FJZYVSMRPSZJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-8-20(11-23-17(22)15(4)5)12-24-18(25-13-20)19(6,7)10-9-16(21)14(2)3/h18H,2,4,8-13H2,1,3,5-7H3.
What are the key properties of [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate?
[2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate has a molecular weight of 352.47 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethyl-5-oxohept-6-en-2-yl)-5-ethyl-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89189772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).