5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one

C11H18O2 — CID 121220913

IUPAC5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one
SMILESCC(C)/C=C/C1CC(=O)OC1(C)C
InChIInChI=1S/C11H18O2/c1-8(2)5-6-9-7-10(12)13-11(9,3)4/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyHOXZQFHSINADBE-AATRIKPKSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds2

About 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one

5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one (PubChem CID 121220913) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one
PubChem CID121220913
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one
SMILESCC(C)/C=C/C1CC(=O)OC1(C)C
InChIInChI=1S/C11H18O2/c1-8(2)5-6-9-7-10(12)13-11(9,3)4/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyHOXZQFHSINADBE-AATRIKPKSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
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 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one?
The IUPAC name of 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one (CID 121220913) is 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one?
The canonical SMILES for 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one is CC(C)/C=C/C1CC(=O)OC1(C)C.
What is the InChIKey of 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one?
The InChIKey is HOXZQFHSINADBE-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)5-6-9-7-10(12)13-11(9,3)4/h5-6,8-9H,7H2,1-4H3/b6-5+.
What are the key properties of 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one?
5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[(E)-3-methylbut-1-enyl]oxolan-2-one is sourced from PubChem (CID 121220913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).