4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate

C20H34O8 — CID 69096630

IUPAC4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
SMILESCC1COC(C)(CCC(=O)OCCCCOC(=O)CCC2(C)OCC(C)O2)O1
InChIInChI=1S/C20H34O8/c1-15-13-25-19(3,27-15)9-7-17(21)23-11-5-6-12-24-18(22)8-10-20(4)26-14-16(2)28-20/h15-16H,5-14H2,1-4H3
InChIKeyAQMKNVZQXJVVNL-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.72
Rot. Bonds11

About 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate

4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate (PubChem CID 69096630) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate.

Molecular Properties

Compound Name4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
PubChem CID69096630
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
SMILESCC1COC(C)(CCC(=O)OCCCCOC(=O)CCC2(C)OCC(C)O2)O1
InChIInChI=1S/C20H34O8/c1-15-13-25-19(3,27-15)9-7-17(21)23-11-5-6-12-24-18(22)8-10-20(4)26-14-16(2)28-20/h15-16H,5-14H2,1-4H3
InChIKeyAQMKNVZQXJVVNL-UHFFFAOYSA-N
XLogP2.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl levulinate propyleneglycol ketal
CID 221634
Ethyl 2-methyl-1,3-dioxolane-2-propionate
CID 70332
1,3-Dioxolane-2-propanoic acid, 2-methyl-, methyl ester
CID 560031
Ethyl 3-(4-(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl)propanoate
CID 245458
Hexanedioic acid bis-(2,2-dimethyl-1,3-dioxolan-4-ylmethyl) ester
CID 129660250
Ethyl 3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)propanoate
CID 221651
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tributylstannylpropanoate
CID 139263779
[(2R,3R,4R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate;[(2R,3R,4R,5S)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 155887670
(1S,12S,16S,27S)-14,14,29,29-tetramethyl-3,10,13,15,18,25,28,30-octaoxatricyclo[25.3.0.012,16]triacontane-4,9,19,24-tetrone
CID 101078668
(1S,11S,15S,25S)-13,13,27,27-tetramethyl-3,9,12,14,17,23,26,28-octaoxatricyclo[23.3.0.011,15]octacosane-4,8,18,22-tetrone
CID 101078669
Butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
CID 15640706
Bis[(2-ethoxy-1,3-dioxolan-4-yl)methyl] butanedioate
CID 57540315

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The IUPAC name of 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate (CID 69096630) is 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate.
What is the SMILES notation for 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The canonical SMILES for 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate is CC1COC(C)(CCC(=O)OCCCCOC(=O)CCC2(C)OCC(C)O2)O1.
What is the InChIKey of 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
The InChIKey is AQMKNVZQXJVVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-15-13-25-19(3,27-15)9-7-17(21)23-11-5-6-12-24-18(22)8-10-20(4)26-14-16(2)28-20/h15-16H,5-14H2,1-4H3.
What are the key properties of 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate?
4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate has a molecular weight of 402.48 g/mol, XLogP of 2.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoyloxy]butyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate is sourced from PubChem (CID 69096630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).