3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate

C22H38O7 — CID 150249565

IUPAC3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate
SMILESC=CC(OC(=O)C(C)(C)C)C(OCCCOC(=O)C(C)(C)C)C1COC(C)(C)O1
InChIInChI=1S/C22H38O7/c1-10-15(28-19(24)21(5,6)7)17(16-14-27-22(8,9)29-16)25-12-11-13-26-18(23)20(2,3)4/h10,15-17H,1,11-14H2,2-9H3
InChIKeyFZGBQOYTCXSYFC-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.65
Rot. Bonds9

About 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate

3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate (PubChem CID 150249565) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate
PubChem CID150249565
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate
SMILESC=CC(OC(=O)C(C)(C)C)C(OCCCOC(=O)C(C)(C)C)C1COC(C)(C)O1
InChIInChI=1S/C22H38O7/c1-10-15(28-19(24)21(5,6)7)17(16-14-27-22(8,9)29-16)25-12-11-13-26-18(23)20(2,3)4/h10,15-17H,1,11-14H2,2-9H3
InChIKeyFZGBQOYTCXSYFC-UHFFFAOYSA-N
XLogP3.65
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[(5R)-4-ethenyl-5-ethyl-1,3-dioxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 393377
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
CID 11183727
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
CID 11415222
[(2R,3S,4R)-3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 11732067
[3,4-bis(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl 2,2-dimethylpropanoate
CID 13944173
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 14351868
Tri-O-pivaloyl-D-glucal
CID 129705865
[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 134857150
2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoyloxymethyl]prop-2-enyl prop-2-enoate
CID 135010976
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-ethenyloxolan-3-yl] acetate
CID 145945210
3-(4-Ethyl-5-vinyl-1,3-dioxolan-2-yl)propyl pivalate
CID 496612
2,2-Dimethyl-alpha-vinyl-1,3-dioxolane-4-methanol acetate
CID 13444359

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate (CID 150249565) is 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate is C=CC(OC(=O)C(C)(C)C)C(OCCCOC(=O)C(C)(C)C)C1COC(C)(C)O1.
What is the InChIKey of 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate?
The InChIKey is FZGBQOYTCXSYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-10-15(28-19(24)21(5,6)7)17(16-14-27-22(8,9)29-16)25-12-11-13-26-18(23)20(2,3)4/h10,15-17H,1,11-14H2,2-9H3.
What are the key properties of 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate?
3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate has a molecular weight of 414.54 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,2-dimethylpropanoyloxy)but-3-enoxy]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 150249565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).