2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate

C20H34O7 — CID 91597173

IUPAC2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(C)(CC)C(=O)C(C)OC(=O)C(C)OC(C)CC
InChIInChI=1S/C20H34O7/c1-9-14(5)26-16(7)19(23)27-15(6)17(21)20(8,10-2)25-12-11-24-18(22)13(3)4/h14-16H,3,9-12H2,1-2,4-8H3
InChIKeyURVXDXJONBZCLS-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.00
Rot. Bonds13

About 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate

2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 91597173) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID91597173
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(C)(CC)C(=O)C(C)OC(=O)C(C)OC(C)CC
InChIInChI=1S/C20H34O7/c1-9-14(5)26-16(7)19(23)27-15(6)17(21)20(8,10-2)25-12-11-24-18(22)13(3)4/h14-16H,3,9-12H2,1-2,4-8H3
InChIKeyURVXDXJONBZCLS-UHFFFAOYSA-N
XLogP3.00
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Ethyl-2-[1-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)butan-2-yl]oxypentyl] 2-methylprop-2-enoate
CID 53872678
[2-Ethyl-2-[1-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)butan-2-yl]oxypentyl] 2-methylprop-2-enoate
CID 54246492
[2-(3-Ethylhexan-3-yloxy)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 54384081
[2-Ethyl-2-[3-(2-methylprop-2-enoyloxymethyl)hexan-3-yloxy]pentyl] 2-methylprop-2-enoate
CID 54492830
[4-Ethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 54564170
[2-(5,5-Dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 57760234
2-[(1-Ethylcyclopentyl)oxy]-2-oxoethyl 2-methylprop-2-enoate
CID 58363984
[2-(1-Methylcyclopentyl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 59539852
(2-Oxooxolan-3-yl) 2-ethyl-2,4-dimethyl-4-(2-methylprop-2-enoyloxy)pentanoate
CID 68052061
[1-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate
CID 89040365
[4-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 89046807
2-[4-(4-Hydroxy-2-methyl-3-oxopentan-2-yl)oxy-2-methyl-3-oxopentan-2-yl]oxyethyl 2-methylprop-2-enoate
CID 89070545

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate (CID 91597173) is 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(C)(CC)C(=O)C(C)OC(=O)C(C)OC(C)CC.
What is the InChIKey of 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is URVXDXJONBZCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7/c1-9-14(5)26-16(7)19(23)27-15(6)17(21)20(8,10-2)25-12-11-24-18(22)13(3)4/h14-16H,3,9-12H2,1-2,4-8H3.
What are the key properties of 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate?
2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 386.49 g/mol, XLogP of 3.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91597173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).