[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate

C10H14O4 — CID 118501645

IUPAC[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@]1(C)COC(=O)[C@H]1C
InChIInChI=1S/C10H14O4/c1-6(2)8(11)14-10(4)5-13-9(12)7(10)3/h7H,1,5H2,2-4H3/t7-,10-/m1/s1
InChIKeyIJKXTBUEBSIBTF-GMSGAONNSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds2

About [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate

[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate (PubChem CID 118501645) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate
PubChem CID118501645
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@]1(C)COC(=O)[C@H]1C
InChIInChI=1S/C10H14O4/c1-6(2)8(11)14-10(4)5-13-9(12)7(10)3/h7H,1,5H2,2-4H3/t7-,10-/m1/s1
InChIKeyIJKXTBUEBSIBTF-GMSGAONNSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate (CID 118501645) is [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@]1(C)COC(=O)[C@H]1C.
What is the InChIKey of [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate?
The InChIKey is IJKXTBUEBSIBTF-GMSGAONNSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(2)8(11)14-10(4)5-13-9(12)7(10)3/h7H,1,5H2,2-4H3/t7-,10-/m1/s1.
What are the key properties of [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate?
[(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dimethyl-5-oxooxolan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 118501645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).