1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate

C16H24O8 — CID 20776580

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCOC1=O
InChIInChI=1S/C16H24O8/c1-4-16(2,3)15(20)23-10-9-21-12(17)5-6-13(18)24-11-7-8-22-14(11)19/h11H,4-10H2,1-3H3
InChIKeyGJZYSMAEXDGZRI-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.15
Rot. Bonds9

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate (PubChem CID 20776580) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
PubChem CID20776580
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCOC1=O
InChIInChI=1S/C16H24O8/c1-4-16(2,3)15(20)23-10-9-21-12(17)5-6-13(18)24-11-7-8-22-14(11)19/h11H,4-10H2,1-3H3
InChIKeyGJZYSMAEXDGZRI-UHFFFAOYSA-N
XLogP1.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
3-(3,3-dimethylpent-1-en-2-yloxy)oxolan-2-one
CID 138466131
(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
CID 155764572
(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
(2-oxooxolan-3-yl) 3-(4-aminophenoxy)propanoate
CID 61315040
methane;3-methylpentan-3-yl 3-[2-(2,2-dimethylbutanoyloxy)ethoxy]adamantane-1-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158518639
2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid
CID 59893054
hydrazine;(2-oxooxolan-3-yl) 3-[bis(2-ethoxyethyl)amino]propanoate
CID 162054409
(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
CID 134267853
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate (CID 20776580) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1CCOC1=O.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate?
The InChIKey is GJZYSMAEXDGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-4-16(2,3)15(20)23-10-9-21-12(17)5-6-13(18)24-11-7-8-22-14(11)19/h11H,4-10H2,1-3H3.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate has a molecular weight of 344.36 g/mol, XLogP of 1.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate is sourced from PubChem (CID 20776580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).