1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one

C16H22O2 — CID 114963451

IUPAC1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
SMILESCCc1ccc(CC(=O)CCC2CCCO2)cc1
InChIInChI=1S/C16H22O2/c1-2-13-5-7-14(8-6-13)12-15(17)9-10-16-4-3-11-18-16/h5-8,16H,2-4,9-12H2,1H3
InChIKeyBQNXXVUKLJSQHQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.32
Rot. Bonds6

About 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one

1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one (PubChem CID 114963451) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
PubChem CID114963451
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
SMILESCCc1ccc(CC(=O)CCC2CCCO2)cc1
InChIInChI=1S/C16H22O2/c1-2-13-5-7-14(8-6-13)12-15(17)9-10-16-4-3-11-18-16/h5-8,16H,2-4,9-12H2,1H3
InChIKeyBQNXXVUKLJSQHQ-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
CID 114974166
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965269
1-(1-ethylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965412
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105
1-(3-methylphenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65166948
N-(4-ethylphenyl)-2-(oxolan-2-yl)acetamide
CID 110696629
4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one
CID 114966118
1-(2-fluorophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952955
1-(furan-2-yl)-4-(oxan-2-yl)butan-2-one
CID 115795730

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one (CID 114963451) is 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one is CCc1ccc(CC(=O)CCC2CCCO2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one?
The InChIKey is BQNXXVUKLJSQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-13-5-7-14(8-6-13)12-15(17)9-10-16-4-3-11-18-16/h5-8,16H,2-4,9-12H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one?
1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 114963451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).