1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one

C10H16O2 — CID 114982407

IUPAC1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C10H16O2/c1-5-9(11)10-6(2)7(3)12-8(10)4/h5-8,10H,1H2,2-4H3
InChIKeyFERUPOFLFYWAMF-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.80
Rot. Bonds2

About 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one

1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one (PubChem CID 114982407) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one
PubChem CID114982407
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C10H16O2/c1-5-9(11)10-6(2)7(3)12-8(10)4/h5-8,10H,1H2,2-4H3
InChIKeyFERUPOFLFYWAMF-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.80
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-(Oxolan-3-yl)but-3-en-2-one
CID 103986093
5-Methyl-3-prop-2-enoyloxolan-2-one
CID 140068068
1-(4-But-2-enoyloxolan-3-yl)but-2-en-1-one
CID 141530626
Ethane;1-(3-propan-2-yloxolan-3-yl)but-3-en-2-one
CID 143526499
Ethane;1-(4-prop-1-en-2-yloxolan-3-yl)ethanone
CID 145266085
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-(3-Propan-2-yloxycyclobutyl)prop-2-en-1-one
CID 168819304
1-(5-Ethenyl-2-methyloxolan-3-yl)ethanone
CID 14869946
1-[(2R,3R,5R)-5-ethenyl-2-methyloxolan-3-yl]ethanone
CID 45086001
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-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one (CID 114982407) is 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one is C=CC(=O)C1C(C)OC(C)C1C.
What is the InChIKey of 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one?
The InChIKey is FERUPOFLFYWAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-9(11)10-6(2)7(3)12-8(10)4/h5-8,10H,1H2,2-4H3.
What are the key properties of 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one?
1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethyloxolan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 114982407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).