[3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate

C17H30O6 — CID 118563492

IUPAC[3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate
SMILESCCC1(CC)OCC(COC(=O)CCOC(=O)C(C)(C)CC)O1
InChIInChI=1S/C17H30O6/c1-6-16(4,5)15(19)20-10-9-14(18)21-11-13-12-22-17(7-2,8-3)23-13/h13H,6-12H2,1-5H3
InChIKeyBCOVAYRZWPFJEI-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.83
Rot. Bonds9

About [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate

[3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate (PubChem CID 118563492) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate
PubChem CID118563492
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Name[3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate
SMILESCCC1(CC)OCC(COC(=O)CCOC(=O)C(C)(C)CC)O1
InChIInChI=1S/C17H30O6/c1-6-16(4,5)15(19)20-10-9-14(18)21-11-13-12-22-17(7-2,8-3)23-13/h13H,6-12H2,1-5H3
InChIKeyBCOVAYRZWPFJEI-UHFFFAOYSA-N
XLogP2.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 70958215
bis[(2-ethyl-2-methyl-1,3-dioxolan-4-yl)methyl] butanedioate
CID 139293602
oxiran-2-ylmethyl 3-acetyloxypropanoate
CID 21339917
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
CID 59853365
CID 59853365
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
2-(2-methyloxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 23517797
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
CID 10688302

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate (CID 118563492) is [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate is CCC1(CC)OCC(COC(=O)CCOC(=O)C(C)(C)CC)O1.
What is the InChIKey of [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The InChIKey is BCOVAYRZWPFJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-6-16(4,5)15(19)20-10-9-14(18)21-11-13-12-22-17(7-2,8-3)23-13/h13H,6-12H2,1-5H3.
What are the key properties of [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate?
[3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate has a molecular weight of 330.42 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-diethyl-1,3-dioxolan-4-yl)methoxy]-3-oxopropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118563492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).