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

C13H24O4 — CID 10634051

IUPACethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
SMILESCCOC(=O)C[C@@H](C(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-6-15-12(14)7-10(9(2)3)11-8-16-13(4,5)17-11/h9-11H,6-8H2,1-5H3/t10-,11+/m0/s1
InChIKeyLTPGOHZNPPSJCS-WDEREUQCSA-N
MW244.33 g/mol
LogP2.36
Rot. Bonds5

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

ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate (PubChem CID 10634051) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
PubChem CID10634051
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
SMILESCCOC(=O)C[C@@H](C(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-6-15-12(14)7-10(9(2)3)11-8-16-13(4,5)17-11/h9-11H,6-8H2,1-5H3/t10-,11+/m0/s1
InChIKeyLTPGOHZNPPSJCS-WDEREUQCSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate with MolForge

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Related Compounds

Odisolane
CID 164613152
(4S,5S)-5-(Pivaloyloxymethyl)-4-[1,3]dioxolan-2-yldihydrofuran-2-one
CID 11219495
Ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11788909
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloxetan-2-one
CID 396106
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)-3-methyl-oxetan-2-one
CID 496878
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate?
The IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate (CID 10634051) is ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate.
What is the SMILES notation for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate?
The canonical SMILES for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate is CCOC(=O)C[C@@H](C(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate?
The InChIKey is LTPGOHZNPPSJCS-WDEREUQCSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-15-12(14)7-10(9(2)3)11-8-16-13(4,5)17-11/h9-11H,6-8H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate?
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate has a molecular weight of 244.33 g/mol, XLogP of 2.36, 5 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]-4-methylpentanoate is sourced from PubChem (CID 10634051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).