methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate

C12H20O3 — CID 102235103

IUPACmethyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate
SMILESCC/C=C1/COCC1(CCC)C(=O)OC
InChIInChI=1S/C12H20O3/c1-4-6-10-8-15-9-12(10,7-5-2)11(13)14-3/h6H,4-5,7-9H2,1-3H3/b10-6-
InChIKeyHXWDUGXEIWPLLH-POHAHGRESA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds4

About methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate

methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate (PubChem CID 102235103) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate
PubChem CID102235103
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate
SMILESCC/C=C1/COCC1(CCC)C(=O)OC
InChIInChI=1S/C12H20O3/c1-4-6-10-8-15-9-12(10,7-5-2)11(13)14-3/h6H,4-5,7-9H2,1-3H3/b10-6-
InChIKeyHXWDUGXEIWPLLH-POHAHGRESA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate?
The IUPAC name of methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate (CID 102235103) is methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate.
What is the SMILES notation for methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate?
The canonical SMILES for methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate is CC/C=C1/COCC1(CCC)C(=O)OC.
What is the InChIKey of methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate?
The InChIKey is HXWDUGXEIWPLLH-POHAHGRESA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-10-8-15-9-12(10,7-5-2)11(13)14-3/h6H,4-5,7-9H2,1-3H3/b10-6-.
What are the key properties of methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate?
methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-3-propyl-4-propylideneoxolane-3-carboxylate is sourced from PubChem (CID 102235103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).