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

C11H20O4 — CID 14691682

IUPACethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCOC(=O)C[C@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H20O4/c1-5-13-10(12)6-8(2)9-7-14-11(3,4)15-9/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyXLEZHJDESTXWNT-DTWKUNHWSA-N
MW216.28 g/mol
LogP1.73
Rot. Bonds4

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

ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 14691682) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID14691682
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCOC(=O)C[C@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H20O4/c1-5-13-10(12)6-8(2)9-7-14-11(3,4)15-9/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyXLEZHJDESTXWNT-DTWKUNHWSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11186180
2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
CID 71100977
ethyl (5S)-5-acetyloxy-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pentanoate
CID 129054211
ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
CID 162368058
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
CID 10854423
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
methyl (2R,3R,23R)-23-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-docosyl-3-hydroxytetracosanoate
CID 45378691
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 14691682) is ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is CCOC(=O)C[C@H](C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is XLEZHJDESTXWNT-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-13-10(12)6-8(2)9-7-14-11(3,4)15-9/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 216.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 14691682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).