5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one

C17H26O5 — CID 10828765

IUPAC5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCOCOC(CC1=C(C)OC(C)(C)OC1=O)C1=CCCCC1
InChIInChI=1S/C17H26O5/c1-12-14(16(18)22-17(2,3)21-12)10-15(20-11-19-4)13-8-6-5-7-9-13/h8,15H,5-7,9-11H2,1-4H3
InChIKeyVPCNAUONXUBHDR-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.45
Rot. Bonds6

About 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one

5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 10828765) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID10828765
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCOCOC(CC1=C(C)OC(C)(C)OC1=O)C1=CCCCC1
InChIInChI=1S/C17H26O5/c1-12-14(16(18)22-17(2,3)21-12)10-15(20-11-19-4)13-8-6-5-7-9-13/h8,15H,5-7,9-11H2,1-4H3
InChIKeyVPCNAUONXUBHDR-UHFFFAOYSA-N
XLogP3.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-tert-butyl-4-(cyclohexen-1-yl)-5-methyl-6-oxopyran-3-carboxylate
CID 11370572
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
Ethyl 5-heptyl-2-methyl-4-methylidenefuran-3-carboxylate
CID 135005598
Ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate
CID 135040257
Methyl 2-(4-methylideneoct-1-en-2-yl)-5-propan-2-yl-2,3-dihydrofuran-4-carboxylate
CID 135067761
Ethyl 6-oxo-2,4-dipentylpyran-3-carboxylate
CID 164685926
Ethyl 3-((ethoxycarbonyl)oxy)cyclohex-1-ene-1-carboxylate
CID 172418801
[2-(2-methoxyethoxymethoxy)-1-(5-oxo-2H-furan-3-yl)ethyl] dodecanoate
CID 15728723
4-Dodecanoyloxy-6-methyl-5,6-dihydro-2-pyrone
CID 19860911
4-(1-Acetoxynonyl)-5-octanoyloxy-2(5H)-furanone
CID 19885933
3,7-Dimethylocta-2,6-dienyl 4-hex-3-enoxycarbonyloxyundecanoate
CID 53676794
3,7-Dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate
CID 54302934

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 10828765) is 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one is COCOC(CC1=C(C)OC(C)(C)OC1=O)C1=CCCCC1.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is VPCNAUONXUBHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-12-14(16(18)22-17(2,3)21-12)10-15(20-11-19-4)13-8-6-5-7-9-13/h8,15H,5-7,9-11H2,1-4H3.
What are the key properties of 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 310.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)-2-(methoxymethoxy)ethyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10828765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).