3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one

C10H16O2 — CID 59863869

IUPAC3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one
SMILESC=C(C1CCOC1=O)C(C)(C)C
InChIInChI=1S/C10H16O2/c1-7(10(2,3)4)8-5-6-12-9(8)11/h8H,1,5-6H2,2-4H3
InChIKeyWYKKUNYKCYVTRQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds1

About 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one

3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one (PubChem CID 59863869) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one
PubChem CID59863869
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one
SMILESC=C(C1CCOC1=O)C(C)(C)C
InChIInChI=1S/C10H16O2/c1-7(10(2,3)4)8-5-6-12-9(8)11/h8H,1,5-6H2,2-4H3
InChIKeyWYKKUNYKCYVTRQ-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
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 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one?
The IUPAC name of 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one (CID 59863869) is 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one.
What is the SMILES notation for 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one?
The canonical SMILES for 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one is C=C(C1CCOC1=O)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one?
The InChIKey is WYKKUNYKCYVTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(10(2,3)4)8-5-6-12-9(8)11/h8H,1,5-6H2,2-4H3.
What are the key properties of 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one?
3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-en-2-yl)oxolan-2-one is sourced from PubChem (CID 59863869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).