ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C8H14O4 — CID 15598219

IUPACethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O4/c1-4-10-7(9)6-5-11-8(2,3)12-6/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyCNMWDYGETUGTTN-LURJTMIESA-N
MW174.20 g/mol
LogP0.70
Rot. Bonds2

About ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 15598219) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID15598219
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O4/c1-4-10-7(9)6-5-11-8(2,3)12-6/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyCNMWDYGETUGTTN-LURJTMIESA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
CID 95392
Ethyl acetoacetate ethyleneglycol ketal
CID 80865
Methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853166
Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 853165
Ethyl 2-((ethoxycarbonyl)oxy)propanoate
CID 97953
(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
potassium (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 23678351
Methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 853434
Diethyl acetoxymalonate
CID 79603

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 15598219) is ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is CNMWDYGETUGTTN-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O4/c1-4-10-7(9)6-5-11-8(2,3)12-6/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 174.20 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 15598219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).