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

C9H14O2 — CID 79190487

IUPAC3-methyl-1-(oxolan-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CCOC1
InChIInChI=1S/C9H14O2/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8H,3-4,6H2,1-2H3
InChIKeyITRMGVKATMTANJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

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

3-methyl-1-(oxolan-3-yl)but-2-en-1-one (PubChem CID 79190487) 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-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(oxolan-3-yl)but-2-en-1-one
PubChem CID79190487
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-1-(oxolan-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CCOC1
InChIInChI=1S/C9H14O2/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8H,3-4,6H2,1-2H3
InChIKeyITRMGVKATMTANJ-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

(4R)-4-[(Z)-4-oxopent-2-en-2-yl]oxolan-2-one
CID 178417152
(4R)-4-[(E)-4-oxopent-2-en-2-yl]oxolan-2-one
CID 178417153
3-Ethoxy-5-prop-2-enylcyclopent-2-en-1-one
CID 12195101
3-(2-Methylpropoxy)-5-prop-2-enylcyclopent-2-en-1-one
CID 12961492
5-Methyl-3-(2-methylpropoxy)cyclopent-2-en-1-one
CID 14657371
5-Ethyl-3-(2-methylpropoxy)cyclopent-2-en-1-one
CID 20263817
CID 59074980
CID 59074980
CID 59075007
CID 59075007
5-(2-Ethoxyethyl)cyclopent-2-en-1-one
CID 10931655
3-Ethoxy-5-methylcyclopent-2-en-1-one
CID 11094709
3-(3-methyl-2-butenoyl)dihydro-2(3H)-furanone
CID 24978227
5-(Ethoxymethyl)-3-methoxycyclopent-2-en-1-one
CID 25227874

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxolan-3-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(oxolan-3-yl)but-2-en-1-one (CID 79190487) is 3-methyl-1-(oxolan-3-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(oxolan-3-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(oxolan-3-yl)but-2-en-1-one is CC(C)=CC(=O)C1CCOC1.
What is the InChIKey of 3-methyl-1-(oxolan-3-yl)but-2-en-1-one?
The InChIKey is ITRMGVKATMTANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)5-9(10)8-3-4-11-6-8/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 3-methyl-1-(oxolan-3-yl)but-2-en-1-one?
3-methyl-1-(oxolan-3-yl)but-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 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-2-en-1-one is sourced from PubChem (CID 79190487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).