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

C9H14O2 — CID 103986347

IUPAC3-methyl-1-(oxolan-3-yl)but-3-en-2-one
SMILESC=C(C)C(=O)CC1CCOC1
InChIInChI=1S/C9H14O2/c1-7(2)9(10)5-8-3-4-11-6-8/h8H,1,3-6H2,2H3
InChIKeyCYDKYJWKFQFGLF-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds3

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

3-methyl-1-(oxolan-3-yl)but-3-en-2-one (PubChem CID 103986347) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methyl-1-(oxolan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(oxolan-3-yl)but-3-en-2-one
PubChem CID103986347
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-1-(oxolan-3-yl)but-3-en-2-one
SMILESC=C(C)C(=O)CC1CCOC1
InChIInChI=1S/C9H14O2/c1-7(2)9(10)5-8-3-4-11-6-8/h8H,1,3-6H2,2H3
InChIKeyCYDKYJWKFQFGLF-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
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

(2-Methylidene-3-oxocyclopentyl)methyl acetate
CID 22466994
6-Ethoxy-2,4-dimethylhex-1-en-3-one
CID 22992628
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
3-(4-Methyl-3-oxopent-4-enyl)oxolan-2-one
CID 89984263
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxolan-3-yl)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(oxolan-3-yl)but-3-en-2-one (CID 103986347) is 3-methyl-1-(oxolan-3-yl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(oxolan-3-yl)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(oxolan-3-yl)but-3-en-2-one is C=C(C)C(=O)CC1CCOC1.
What is the InChIKey of 3-methyl-1-(oxolan-3-yl)but-3-en-2-one?
The InChIKey is CYDKYJWKFQFGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)9(10)5-8-3-4-11-6-8/h8H,1,3-6H2,2H3.
What are the key properties of 3-methyl-1-(oxolan-3-yl)but-3-en-2-one?
3-methyl-1-(oxolan-3-yl)but-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxolan-3-yl)but-3-en-2-one is sourced from PubChem (CID 103986347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).