[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate

C12H22O4 — CID 14238827

IUPAC[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C12H22O4/c1-8(2)10(13)14-7-9-11(3,4)16-12(5,6)15-9/h8-9H,7H2,1-6H3/t9-/m0/s1
InChIKeyDXJGSPGMRDKMGF-VIFPVBQESA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds3

About [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate

[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate (PubChem CID 14238827) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate
PubChem CID14238827
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C12H22O4/c1-8(2)10(13)14-7-9-11(3,4)16-12(5,6)15-9/h8-9H,7H2,1-6H3/t9-/m0/s1
InChIKeyDXJGSPGMRDKMGF-VIFPVBQESA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate?
The IUPAC name of [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate (CID 14238827) is [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate?
The InChIKey is DXJGSPGMRDKMGF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)10(13)14-7-9-11(3,4)16-12(5,6)15-9/h8-9H,7H2,1-6H3/t9-/m0/s1.
What are the key properties of [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate?
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 14238827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).