ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate

C13H24O4 — CID 59227135

IUPACethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-7-15-11(14)12(3,4)9(2)10-8-16-13(5,6)17-10/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1
InChIKeyANOOETPYAOZFSK-QVDQXJPCSA-N
MW244.33 g/mol
LogP2.36
Rot. Bonds4

About ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate

ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate (PubChem CID 59227135) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate
PubChem CID59227135
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-7-15-11(14)12(3,4)9(2)10-8-16-13(5,6)17-10/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1
InChIKeyANOOETPYAOZFSK-QVDQXJPCSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-5-(Pivaloyloxymethyl)-4-[1,3]dioxolan-2-yldihydrofuran-2-one
CID 11219495
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
(4,4-Diethyl-5-oxooxolan-2-yl)methyl propanoate
CID 76326638
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobutanoate
CID 59408202
ethyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448775
methyl (2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylbutanoate
CID 89448787
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
CID 143289380
ethyl (2R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-methylpropanoate
CID 144602734
methyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
CID 144754187
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-2-(fluoromethyl)butanoate
CID 145521059
trans-ethyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 10846964
(3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one
CID 11805483

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate (CID 59227135) is ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate?
The InChIKey is ANOOETPYAOZFSK-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-15-11(14)12(3,4)9(2)10-8-16-13(5,6)17-10/h9-10H,7-8H2,1-6H3/t9?,10-/m1/s1.
What are the key properties of ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate?
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate has a molecular weight of 244.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 59227135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).