2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one

C16H24O4 — CID 163432199

IUPAC2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one
SMILESC=C(CC1COCC(C(C)=O)C1)C(=O)C1CCOCC1
InChIInChI=1S/C16H24O4/c1-11(16(18)14-3-5-19-6-4-14)7-13-8-15(12(2)17)10-20-9-13/h13-15H,1,3-10H2,2H3
InChIKeyARLSQPGDRHHRAS-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.17
Rot. Bonds5

About 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one

2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one (PubChem CID 163432199) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one
PubChem CID163432199
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one
SMILESC=C(CC1COCC(C(C)=O)C1)C(=O)C1CCOCC1
InChIInChI=1S/C16H24O4/c1-11(16(18)14-3-5-19-6-4-14)7-13-8-15(12(2)17)10-20-9-13/h13-15H,1,3-10H2,2H3
InChIKeyARLSQPGDRHHRAS-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4,6-Dimethyloxan-2-yl)-3-methyldeca-3,4,5,6,7,8,9-heptaen-2-one
CID 88553324
2-Methyl-5-(oxan-4-yl)pent-1-en-3-one
CID 157267218
Cyclohexen-1-yl(oxan-3-yl)methanone
CID 63011735
3-Methylidene-1-(oxan-3-yl)pentan-1-one
CID 66043839
2-Methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one
CID 103446355
1-(1,9-Dioxaspiro[5.5]undecan-4-yl)-2-methylprop-2-en-1-one
CID 103446373
3,4-dihydro-2H-pyran-5-yl(oxan-3-yl)methanone
CID 104058343
(4-Methylcyclohexen-1-yl)-(oxan-3-yl)methanone
CID 107136054
4-Methyl-1-(oxan-3-yl)pent-4-en-1-one
CID 114473590

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one?
The IUPAC name of 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one (CID 163432199) is 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one?
The canonical SMILES for 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one is C=C(CC1COCC(C(C)=O)C1)C(=O)C1CCOCC1.
What is the InChIKey of 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one?
The InChIKey is ARLSQPGDRHHRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(16(18)14-3-5-19-6-4-14)7-13-8-15(12(2)17)10-20-9-13/h13-15H,1,3-10H2,2H3.
What are the key properties of 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one?
2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one has a molecular weight of 280.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 163432199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).