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

C9H14O2 — CID 115780899

IUPAC2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1OCCC1C
InChIInChI=1S/C9H14O2/c1-6(2)8(10)9-7(3)4-5-11-9/h7,9H,1,4-5H2,2-3H3
InChIKeyVFMKHYKHRGSOJL-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

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

2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one (PubChem CID 115780899) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one
PubChem CID115780899
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1OCCC1C
InChIInChI=1S/C9H14O2/c1-6(2)8(10)9-7(3)4-5-11-9/h7,9H,1,4-5H2,2-3H3
InChIKeyVFMKHYKHRGSOJL-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

1-(3-Methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130565091
2-Methyl-1-(oxolan-2-yl)prop-2-en-1-one
CID 13878820
2-Methyl-1-(5-methylideneoxolan-2-yl)propan-1-one
CID 134296460
3-Methyl-1-(2-methylideneoxolan-3-yl)but-3-en-2-one
CID 144794351
1-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one
CID 166096101
2-methyl-1-[(2R,4S)-4-methyloxan-2-yl]prop-2-en-1-one
CID 171622836
1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one
CID 175638910
3-Methyl-1-(oxolan-2-yl)but-3-en-1-one
CID 79177141
2-Methyl-1-(2-methyloxolan-2-yl)prop-2-en-1-one
CID 80166208
3-Methyl-1-(2-methyloxolan-2-yl)but-3-en-1-one
CID 80167215
3-Methyl-1-(oxolan-3-yl)but-3-en-2-one
CID 103986347
3,4-dihydro-2H-pyran-5-yl-(2-methyloxolan-2-yl)methanone
CID 104058417

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one (CID 115780899) is 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one is C=C(C)C(=O)C1OCCC1C.
What is the InChIKey of 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one?
The InChIKey is VFMKHYKHRGSOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)8(10)9-7(3)4-5-11-9/h7,9H,1,4-5H2,2-3H3.
What are the key properties of 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one?
2-methyl-1-(3-methyloxolan-2-yl)prop-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 2-methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 115780899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).