methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate

C10H18O4 — CID 138973525

IUPACmethyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-7(9(11)12-4)5-8-6-13-10(2,3)14-8/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyVVTKEIFYRQEKIR-YUMQZZPRSA-N
MW202.25 g/mol
LogP1.34
Rot. Bonds3

About methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate

methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate (PubChem CID 138973525) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
PubChem CID138973525
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-7(9(11)12-4)5-8-6-13-10(2,3)14-8/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyVVTKEIFYRQEKIR-YUMQZZPRSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate (CID 138973525) is methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate is COC(=O)[C@@H](C)C[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate?
The InChIKey is VVTKEIFYRQEKIR-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(9(11)12-4)5-8-6-13-10(2,3)14-8/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate?
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate has a molecular weight of 202.25 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate is sourced from PubChem (CID 138973525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).