3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one

C10H14O2 — CID 144794351

IUPAC3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one
SMILESC=C(C)C(=O)CC1CCOC1=C
InChIInChI=1S/C10H14O2/c1-7(2)10(11)6-9-4-5-12-8(9)3/h9H,1,3-6H2,2H3
InChIKeyWHINDUOZUZUUKE-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds3

About 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one

3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one (PubChem CID 144794351) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one
PubChem CID144794351
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one
SMILESC=C(C)C(=O)CC1CCOC1=C
InChIInChI=1S/C10H14O2/c1-7(2)10(11)6-9-4-5-12-8(9)3/h9H,1,3-6H2,2H3
InChIKeyWHINDUOZUZUUKE-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-Methyl-2-oxobut-3-enyl)oxolan-2-one
CID 59148752
2-Methyl-1-(oxolan-3-yl)prop-2-en-1-one
CID 79190486
Ethane;3-(3-methyl-2-oxobut-3-enyl)oxolan-2-one
CID 90835407
3-Methyl-1-(oxan-4-yl)but-3-en-2-one
CID 103446436
1-(Oxolan-3-yl)but-3-en-2-one
CID 103986093
(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-Methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentan-1-one
CID 131997500
3-Methyl-1-(3-propyloxolan-3-yl)but-3-en-2-one
CID 143526492
3-(5-Methyl-4-oxohex-5-en-3-yl)oxolan-2-one
CID 144542710
(3aS,4E,6aS)-4-(methoxymethylidene)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10702249

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one (CID 144794351) is 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one is C=C(C)C(=O)CC1CCOC1=C.
What is the InChIKey of 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one?
The InChIKey is WHINDUOZUZUUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)10(11)6-9-4-5-12-8(9)3/h9H,1,3-6H2,2H3.
What are the key properties of 3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one?
3-methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.07, 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-methylideneoxolan-3-yl)but-3-en-2-one is sourced from PubChem (CID 144794351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).