3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one

C13H21NO3 — CID 22121321

IUPAC3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CCCCCC(=O)N1C(=O)OCC1C(C)C
InChIInChI=1S/C13H21NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h4,10-11H,1,5-9H2,2-3H3
InChIKeyVGRIIPOCLOCJDH-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.74
Rot. Bonds6

About 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one

3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 22121321) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID22121321
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CCCCCC(=O)N1C(=O)OCC1C(C)C
InChIInChI=1S/C13H21NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h4,10-11H,1,5-9H2,2-3H3
InChIKeyVGRIIPOCLOCJDH-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 22121321) is 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one is C=CCCCCC(=O)N1C(=O)OCC1C(C)C.
What is the InChIKey of 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is VGRIIPOCLOCJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h4,10-11H,1,5-9H2,2-3H3.
What are the key properties of 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 239.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 22121321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).