ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate

C14H22O4 — CID 10422446

IUPACethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)(C)C(=O)O[C@@]1(C)C=C(C)C
InChIInChI=1S/C14H22O4/c1-7-17-11(15)10-13(4,5)12(16)18-14(10,6)8-9(2)3/h8,10H,7H2,1-6H3/t10-,14+/m1/s1
InChIKeyNXUUUEHDNJNJCU-YGRLFVJLSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds3

About ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate

ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate (PubChem CID 10422446) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate
PubChem CID10422446
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)(C)C(=O)O[C@@]1(C)C=C(C)C
InChIInChI=1S/C14H22O4/c1-7-17-11(15)10-13(4,5)12(16)18-14(10,6)8-9(2)3/h8,10H,7H2,1-6H3/t10-,14+/m1/s1
InChIKeyNXUUUEHDNJNJCU-YGRLFVJLSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate (CID 10422446) is ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate is CCOC(=O)[C@@H]1C(C)(C)C(=O)O[C@@]1(C)C=C(C)C.
What is the InChIKey of ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate?
The InChIKey is NXUUUEHDNJNJCU-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-17-11(15)10-13(4,5)12(16)18-14(10,6)8-9(2)3/h8,10H,7H2,1-6H3/t10-,14+/m1/s1.
What are the key properties of ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate?
ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,4,4-trimethyl-2-(2-methylprop-1-enyl)-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 10422446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).