3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione

C16H26O3 — CID 59882767

IUPAC3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione
SMILESCC(=CC(C)(C)CC(C)(C)C)CC1CC(=O)OC1=O
InChIInChI=1S/C16H26O3/c1-11(7-12-8-13(17)19-14(12)18)9-16(5,6)10-15(2,3)4/h9,12H,7-8,10H2,1-6H3
InChIKeyZKHMXGHNYBUJSB-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.87
Rot. Bonds4

About 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione

3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione (PubChem CID 59882767) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione
PubChem CID59882767
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione
SMILESCC(=CC(C)(C)CC(C)(C)C)CC1CC(=O)OC1=O
InChIInChI=1S/C16H26O3/c1-11(7-12-8-13(17)19-14(12)18)9-16(5,6)10-15(2,3)4/h9,12H,7-8,10H2,1-6H3
InChIKeyZKHMXGHNYBUJSB-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione?
The IUPAC name of 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione (CID 59882767) is 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione?
The canonical SMILES for 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione is CC(=CC(C)(C)CC(C)(C)C)CC1CC(=O)OC1=O.
What is the InChIKey of 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione?
The InChIKey is ZKHMXGHNYBUJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(7-12-8-13(17)19-14(12)18)9-16(5,6)10-15(2,3)4/h9,12H,7-8,10H2,1-6H3.
What are the key properties of 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione?
3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione has a molecular weight of 266.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4,6,6-pentamethylhept-2-enyl)oxolane-2,5-dione is sourced from PubChem (CID 59882767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).