1-(5-methyloxolan-3-yl)prop-2-en-1-one

C8H12O2 — CID 114982350

IUPAC1-(5-methyloxolan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1COC(C)C1
InChIInChI=1S/C8H12O2/c1-3-8(9)7-4-6(2)10-5-7/h3,6-7H,1,4-5H2,2H3
InChIKeyJKVIBMGCSIMOOV-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.17
Rot. Bonds2

About 1-(5-methyloxolan-3-yl)prop-2-en-1-one

1-(5-methyloxolan-3-yl)prop-2-en-1-one (PubChem CID 114982350) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-(5-methyloxolan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-methyloxolan-3-yl)prop-2-en-1-one
PubChem CID114982350
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-(5-methyloxolan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1COC(C)C1
InChIInChI=1S/C8H12O2/c1-3-8(9)7-4-6(2)10-5-7/h3,6-7H,1,4-5H2,2H3
InChIKeyJKVIBMGCSIMOOV-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

2,5-Dimethyl-4-prop-2-enyloxolan-3-one
CID 145998032
1-(Oxolan-3-yl)prop-2-en-1-one
CID 65574831
2-Methyl-1-(oxolan-3-yl)prop-2-en-1-one
CID 79190486
1-(Oxolan-3-yl)but-3-en-2-one
CID 103986093
5-Methyl-3-prop-2-enoyloxolan-2-one
CID 140068068
4-Methyl-3-prop-2-enoyloxolan-2-one
CID 150247512
6-(2-Methyl-4-oxohex-5-enoxy)hept-1-en-3-one
CID 167004882
1-(5-Ethenyl-2-methyloxolan-3-yl)ethanone
CID 14869946
1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone
CID 45086001
1-(Oxolan-3-yl)but-3-en-1-one
CID 65330559
1-(2,2,5,5-Tetramethyloxolan-3-yl)prop-2-en-1-one
CID 103453543
1-(2-Ethyloxolan-3-yl)but-3-en-1-one
CID 105743416

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyloxolan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-methyloxolan-3-yl)prop-2-en-1-one (CID 114982350) is 1-(5-methyloxolan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-methyloxolan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-methyloxolan-3-yl)prop-2-en-1-one is C=CC(=O)C1COC(C)C1.
What is the InChIKey of 1-(5-methyloxolan-3-yl)prop-2-en-1-one?
The InChIKey is JKVIBMGCSIMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-8(9)7-4-6(2)10-5-7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 1-(5-methyloxolan-3-yl)prop-2-en-1-one?
1-(5-methyloxolan-3-yl)prop-2-en-1-one has a molecular weight of 140.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyloxolan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 114982350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).