methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate

C17H28O5 — CID 10946900

IUPACmethyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate
SMILESCOC(=O)CCCCCCCCCCC(=O)C1CCOC1=O
InChIInChI=1S/C17H28O5/c1-21-16(19)11-9-7-5-3-2-4-6-8-10-15(18)14-12-13-22-17(14)20/h14H,2-13H2,1H3
InChIKeyMZWYXRAVQIOIHT-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.19
Rot. Bonds12

About methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate

methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate (PubChem CID 10946900) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate.

Molecular Properties

Compound Namemethyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate
PubChem CID10946900
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate
SMILESCOC(=O)CCCCCCCCCCC(=O)C1CCOC1=O
InChIInChI=1S/C17H28O5/c1-21-16(19)11-9-7-5-3-2-4-6-8-10-15(18)14-12-13-22-17(14)20/h14H,2-13H2,1H3
InChIKeyMZWYXRAVQIOIHT-UHFFFAOYSA-N
XLogP3.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate?
The IUPAC name of methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate (CID 10946900) is methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate.
What is the SMILES notation for methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate?
The canonical SMILES for methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate is COC(=O)CCCCCCCCCCC(=O)C1CCOC1=O.
What is the InChIKey of methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate?
The InChIKey is MZWYXRAVQIOIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-21-16(19)11-9-7-5-3-2-4-6-8-10-15(18)14-12-13-22-17(14)20/h14H,2-13H2,1H3.
What are the key properties of methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate?
methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate has a molecular weight of 312.41 g/mol, XLogP of 3.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-oxo-12-(2-oxooxolan-3-yl)dodecanoate is sourced from PubChem (CID 10946900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).