3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one

C16H22O2 — CID 114975824

IUPAC3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)CCC2CCCO2)cc1C
InChIInChI=1S/C16H22O2/c1-11-9-13(3)15(10-12(11)2)16(17)7-6-14-5-4-8-18-14/h9-10,14H,4-8H2,1-3H3
InChIKeyRGUYULIWTBYZTL-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.75
Rot. Bonds4

About 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one

3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 114975824) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID114975824
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)CCC2CCCO2)cc1C
InChIInChI=1S/C16H22O2/c1-11-9-13(3)15(10-12(11)2)16(17)7-6-14-5-4-8-18-14/h9-10,14H,4-8H2,1-3H3
InChIKeyRGUYULIWTBYZTL-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 81045032
1-(2,3-difluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 107515192
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 81473361
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
CID 65154688
2,4,5-trimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95970650
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
1-(2-tert-butylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976956
1-(1,6-dimethylindol-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 116546939

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one (CID 114975824) is 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)CCC2CCCO2)cc1C.
What is the InChIKey of 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is RGUYULIWTBYZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11-9-13(3)15(10-12(11)2)16(17)7-6-14-5-4-8-18-14/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one?
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 114975824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).