3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one

C12H20O2 — CID 115780464

IUPAC3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C12H20O2/c1-7(2)6-11(13)12-8(3)9(4)14-10(12)5/h8-10,12H,1,6H2,2-5H3
InChIKeyDTLDFSRTOSAWAL-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.58
Rot. Bonds3

About 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one

3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one (PubChem CID 115780464) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one
PubChem CID115780464
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C12H20O2/c1-7(2)6-11(13)12-8(3)9(4)14-10(12)5/h8-10,12H,1,6H2,2-5H3
InChIKeyDTLDFSRTOSAWAL-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.58
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-(5,5-Dimethyloxolan-3-yl)but-3-en-1-one
CID 23384679
1-(3,4-Dimethyloxolan-2-yl)dodec-11-en-3-one
CID 59419980
1-[(3R)-5,5-dimethyloxolan-3-yl]but-3-en-1-one
CID 59911222
(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one
CID 122545541
(4S)-2,4-dimethyl-5-(oxolan-2-yl)pent-1-en-3-one
CID 122545542
(4S)-2,4-dimethyl-5-[(2R)-oxolan-2-yl]pent-1-en-3-one
CID 122545548
2-Methyl-1-[4-(2-methylprop-2-enoyl)oxolan-3-yl]prop-2-en-1-one
CID 129205477
Ethane;1-(4-prop-1-en-2-yloxolan-3-yl)ethanone
CID 145266085
2-(1-Methoxypropyl)-3-methyl-4-methylidenecyclopentan-1-one
CID 148961764
6-(2,3-Dimethylpentoxy)-3,10-diethyl-9-methylidenedodecan-4-one
CID 166943791
(4S,5R)-4-methyl-5-(3-methylbut-3-enyl)oxolan-2-one
CID 11137533
1-(3,3-Dimethyloxolan-2-yl)-3-methylpent-4-en-2-one
CID 15667973

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one (CID 115780464) is 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one is C=C(C)CC(=O)C1C(C)OC(C)C1C.
What is the InChIKey of 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one?
The InChIKey is DTLDFSRTOSAWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-7(2)6-11(13)12-8(3)9(4)14-10(12)5/h8-10,12H,1,6H2,2-5H3.
What are the key properties of 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one?
3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,4,5-trimethyloxolan-3-yl)but-3-en-1-one is sourced from PubChem (CID 115780464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).