1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate

C16H28O6 — CID 91695685

IUPAC1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCCC1COC(C)(C)O1
InChIInChI=1S/C16H28O6/c1-6-16(7-2,13(17)19-8-3)14(18)20-10-9-12-11-21-15(4,5)22-12/h12H,6-11H2,1-5H3
InChIKeyDSEMECMSXHKNGY-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.44
Rot. Bonds8

About 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate

1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate (PubChem CID 91695685) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate
PubChem CID91695685
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)OCCC1COC(C)(C)O1
InChIInChI=1S/C16H28O6/c1-6-16(7-2,13(17)19-8-3)14(18)20-10-9-12-11-21-15(4,5)22-12/h12H,6-11H2,1-5H3
InChIKeyDSEMECMSXHKNGY-UHFFFAOYSA-N
XLogP2.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 12948748
Diethylmalonic acid, monochloride, 2-(3,3-dimethyl-2,4-oxacyclopentyl)ethyl ester
CID 91691602
Diethylmalonic acid, di(2-(3,3-dimethyl-2,4-oxacyclopentyl)ethyl) ester
CID 91691626
Diethylmalonic acid, ethyl 1-tert-butyloxyprop-2-yl ester
CID 91693438
Diethylmalonic acid, pentyl tetrahydrofurfuryl ester
CID 91695808
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 18336166
(2-Oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 18336169
Ethyl 1-(2-methyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylate
CID 15179009
1-(2-Methyl-1,3-dioxolan-2-yl)cyclopropanecarboxylic acid methyl ester
CID 18725787
1-O-ethyl 3-O-[3-(2-methyl-1,3-dioxolan-2-yl)propyl] 2-ethylpropanedioate
CID 20184441
(3-Methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 22082231
2-Ethyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propoxycarbonyl]butanoic acid
CID 54043361

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate (CID 91695685) is 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate is CCOC(=O)C(CC)(CC)C(=O)OCCC1COC(C)(C)O1.
What is the InChIKey of 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate?
The InChIKey is DSEMECMSXHKNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-6-16(7-2,13(17)19-8-3)14(18)20-10-9-12-11-21-15(4,5)22-12/h12H,6-11H2,1-5H3.
What are the key properties of 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate?
1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate has a molecular weight of 316.39 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] 3-O-ethyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91695685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).