5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one

C15H24O3 — CID 6443562

IUPAC5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
SMILESCC(=O)CCC(/C=C/C1(C)CCC(=O)O1)C(C)C
InChIInChI=1S/C15H24O3/c1-11(2)13(6-5-12(3)16)7-9-15(4)10-8-14(17)18-15/h7,9,11,13H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyVNIPCLUJYQFEPB-VQHVLOKHSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds6

About 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one

5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one (PubChem CID 6443562) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
PubChem CID6443562
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one
SMILESCC(=O)CCC(/C=C/C1(C)CCC(=O)O1)C(C)C
InChIInChI=1S/C15H24O3/c1-11(2)13(6-5-12(3)16)7-9-15(4)10-8-14(17)18-15/h7,9,11,13H,5-6,8,10H2,1-4H3/b9-7+
InChIKeyVNIPCLUJYQFEPB-VQHVLOKHSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
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 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one?
The IUPAC name of 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one (CID 6443562) is 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one.
What is the SMILES notation for 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one?
The canonical SMILES for 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one is CC(=O)CCC(/C=C/C1(C)CCC(=O)O1)C(C)C.
What is the InChIKey of 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one?
The InChIKey is VNIPCLUJYQFEPB-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)13(6-5-12(3)16)7-9-15(4)10-8-14(17)18-15/h7,9,11,13H,5-6,8,10H2,1-4H3/b9-7+.
What are the key properties of 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one?
5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[(E)-6-oxo-3-propan-2-ylhept-1-enyl]oxolan-2-one is sourced from PubChem (CID 6443562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).