1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one

C10H16O2 — CID 23384679

IUPAC1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1COC(C)(C)C1
InChIInChI=1S/C10H16O2/c1-4-5-9(11)8-6-10(2,3)12-7-8/h4,8H,1,5-7H2,2-3H3
InChIKeyMXVWSNVDLLYVLW-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one

1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one (PubChem CID 23384679) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one
PubChem CID23384679
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1COC(C)(C)C1
InChIInChI=1S/C10H16O2/c1-4-5-9(11)8-6-10(2,3)12-7-8/h4,8H,1,5-7H2,2-3H3
InChIKeyMXVWSNVDLLYVLW-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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

1-[(2S)-2-[(2R,3R)-3-methylpent-4-en-2-yl]oxiran-2-yl]propan-2-one
CID 59552193
1-[(3R)-5,5-dimethyloxolan-3-yl]but-3-en-1-one
CID 59911222
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one
CID 157052916
1-[(3R)-5,5-dimethyloxolan-3-yl]but-3-en-1-one;1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one
CID 161547558
1-(3,3-Dimethyloxolan-2-yl)-3-methylpent-4-en-2-one
CID 15667973
1-(Oxolan-3-yl)pent-4-en-1-one
CID 65329951
1-(Oxolan-3-yl)but-3-en-1-one
CID 65330559
1-(Oxolan-3-yl)hex-5-en-1-one
CID 65330727
3-Methylidene-1-(oxolan-3-yl)pentan-1-one
CID 66043837
3-Methyl-1-(oxolan-3-yl)but-3-en-1-one
CID 79177142
(3aR,5Z,10aS)-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]furan-10-one
CID 101270909
2-Methyl-1-(2,2,5,5-tetramethyloxolan-3-yl)prop-2-en-1-one
CID 103446336

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one?
The IUPAC name of 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one (CID 23384679) is 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one is C=CCC(=O)C1COC(C)(C)C1.
What is the InChIKey of 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one?
The InChIKey is MXVWSNVDLLYVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-9(11)8-6-10(2,3)12-7-8/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one?
1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyloxolan-3-yl)but-3-en-1-one is sourced from PubChem (CID 23384679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).