3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one

C9H14O2 — CID 565455

IUPAC3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one
SMILESC=C(C)C1CC(C)(C)C(=O)O1
InChIInChI=1S/C9H14O2/c1-6(2)7-5-9(3,4)8(10)11-7/h7H,1,5H2,2-4H3
InChIKeyZJZZUXCCIHXKMC-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds1

About 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one

3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one (PubChem CID 565455) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one
PubChem CID565455
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one
SMILESC=C(C)C1CC(C)(C)C(=O)O1
InChIInChI=1S/C9H14O2/c1-6(2)7-5-9(3,4)8(10)11-7/h7H,1,5H2,2-4H3
InChIKeyZJZZUXCCIHXKMC-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Ethyl-3-methylene-dihydro-furan-2-one
CID 10725353
5-Tert-butyl-3-methylideneoxolan-2-one
CID 13554335
(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one
CID 14812498
(3S,4S,5S)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 10855848
(3R,4S,5S)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 11789573
(3R,4S,5R)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 163016730
3-Methylidene-5-propan-2-yloxolan-2-one
CID 13618379
(5S)-5-prop-1-en-2-yloxolan-2-one
CID 12914395
3-Methylene-5-(prop-1-en-2-yl) dihydrofuran-2(3h)-one
CID 14714230
(3aS,6aS)-3a,5-dimethyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 101675107
(5R)-3-methylidene-5-(3-methyloxetan-3-yl)oxolan-2-one
CID 134946319
3-Prop-1-en-2-yl-2-oxaspiro[4.4]nonan-1-one
CID 134964782

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one?
The IUPAC name of 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one (CID 565455) is 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one?
The canonical SMILES for 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one is C=C(C)C1CC(C)(C)C(=O)O1.
What is the InChIKey of 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one?
The InChIKey is ZJZZUXCCIHXKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)7-5-9(3,4)8(10)11-7/h7H,1,5H2,2-4H3.
What are the key properties of 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one?
3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-prop-1-en-2-yloxolan-2-one is sourced from PubChem (CID 565455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).