4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one

C11H16O2 — CID 535261

IUPAC4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one
SMILESCC(C)=C(C)CC1=CC(=O)OCC1
InChIInChI=1S/C11H16O2/c1-8(2)9(3)6-10-4-5-13-11(12)7-10/h7H,4-6H2,1-3H3
InChIKeyGLSBDSXQKDBXGQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.61
Rot. Bonds2

About 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one

4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one (PubChem CID 535261) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one
PubChem CID535261
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one
SMILESCC(C)=C(C)CC1=CC(=O)OCC1
InChIInChI=1S/C11H16O2/c1-8(2)9(3)6-10-4-5-13-11(12)7-10/h7H,4-6H2,1-3H3
InChIKeyGLSBDSXQKDBXGQ-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one (CID 535261) is 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one is CC(C)=C(C)CC1=CC(=O)OCC1.
What is the InChIKey of 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one?
The InChIKey is GLSBDSXQKDBXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)9(3)6-10-4-5-13-11(12)7-10/h7H,4-6H2,1-3H3.
What are the key properties of 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one?
4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one has a molecular weight of 180.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbut-2-enyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 535261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).