methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate

C11H20O4 — CID 57003809

IUPACmethyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCC[C@H](C(=O)OC)[C@]1(C)COC(C)(C)O1
InChIInChI=1S/C11H20O4/c1-6-8(9(12)13-5)11(4)7-14-10(2,3)15-11/h8H,6-7H2,1-5H3/t8-,11+/m1/s1
InChIKeyRMQBSDPQOONTHV-KCJUWKMLSA-N
MW216.28 g/mol
LogP1.73
Rot. Bonds3

About methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate

methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 57003809) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID57003809
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCC[C@H](C(=O)OC)[C@]1(C)COC(C)(C)O1
InChIInChI=1S/C11H20O4/c1-6-8(9(12)13-5)11(4)7-14-10(2,3)15-11/h8H,6-7H2,1-5H3/t8-,11+/m1/s1
InChIKeyRMQBSDPQOONTHV-KCJUWKMLSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate with MolForge

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Related Compounds

3-(2-Methyl-1,3-dioxolan-2-yl)oxolan-2-one
CID 281854
Methyl 2,2-dimethyloxolane-3-carboxylate
CID 13780562
Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)butanoate
CID 12948748
[(2R,3S,4R)-4-acetyl-4-acetyloxy-3-methyl-5-oxooxolan-2-yl] acetate
CID 44377504
[(2R,3S,4S)-4-acetyl-4-acetyloxy-3-methyl-5-oxooxolan-2-yl] acetate
CID 44377932
Ethyl 2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propanoate
CID 14427563
methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 102452517
3-Ethoxycarbonyl-4,5,5-trimethyltetrahydrofuranone
CID 129882253
methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate
CID 134900732
5-Ethoxy-3-(methoxymethyl)-5-methyloxolan-2-one
CID 162400111
3-(2-Methyl-1,3-dioxolan-2-yl)oxolane-2,5-dione
CID 289586
Furan-3-carboxylic acid, tetrahydro-2-methoxy-2,4-dimethyl-5-oxo-, methyl ester
CID 567155

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate (CID 57003809) is methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate is CC[C@H](C(=O)OC)[C@]1(C)COC(C)(C)O1.
What is the InChIKey of methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is RMQBSDPQOONTHV-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-8(9(12)13-5)11(4)7-14-10(2,3)15-11/h8H,6-7H2,1-5H3/t8-,11+/m1/s1.
What are the key properties of methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate?
methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 216.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 57003809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).