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

C8H12O2 — CID 103986093

IUPAC1-(oxolan-3-yl)but-3-en-2-one
SMILESC=CC(=O)CC1CCOC1
InChIInChI=1S/C8H12O2/c1-2-8(9)5-7-3-4-10-6-7/h2,7H,1,3-6H2
InChIKeyKNXFZSZHTCMUSH-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.17
Rot. Bonds3

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

1-(oxolan-3-yl)but-3-en-2-one (PubChem CID 103986093) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-(oxolan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(oxolan-3-yl)but-3-en-2-one
PubChem CID103986093
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-(oxolan-3-yl)but-3-en-2-one
SMILESC=CC(=O)CC1CCOC1
InChIInChI=1S/C8H12O2/c1-2-8(9)5-7-3-4-10-6-7/h2,7H,1,3-6H2
InChIKeyKNXFZSZHTCMUSH-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.17
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

1-(Oxan-4-yl)but-3-en-2-one
CID 89423808
(4R)-4-(2-ethoxyethyl)cyclopent-2-en-1-one
CID 139802297
Ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one
CID 143526499
3-Methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one
CID 144794351
7-Ethenoxy-4-methylhept-1-en-3-one
CID 152396656
1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one
CID 166096101
(3R)-4,4-dimethyl-3-(2-oxobut-3-enyl)oxolan-2-one
CID 172151495
1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one
CID 175638910
1-(Oxolan-3-yl)but-3-en-1-one
CID 65330559
1-(Oxan-3-yl)prop-2-en-1-one
CID 65574835
1-(2-Methyloxolan-2-yl)prop-2-en-1-one
CID 80166763
1-(Oxolan-3-yl)pent-4-en-2-one
CID 103986202

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)but-3-en-2-one?
The IUPAC name of 1-(oxolan-3-yl)but-3-en-2-one (CID 103986093) is 1-(oxolan-3-yl)but-3-en-2-one.
What is the SMILES notation for 1-(oxolan-3-yl)but-3-en-2-one?
The canonical SMILES for 1-(oxolan-3-yl)but-3-en-2-one is C=CC(=O)CC1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)but-3-en-2-one?
The InChIKey is KNXFZSZHTCMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-8(9)5-7-3-4-10-6-7/h2,7H,1,3-6H2.
What are the key properties of 1-(oxolan-3-yl)but-3-en-2-one?
1-(oxolan-3-yl)but-3-en-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)but-3-en-2-one is sourced from PubChem (CID 103986093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).