4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one

C18H26O2 — CID 114966118

IUPAC4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one
SMILESCc1cc(C)c(CC(=O)CCC2CCCCO2)c(C)c1
InChIInChI=1S/C18H26O2/c1-13-10-14(2)18(15(3)11-13)12-16(19)7-8-17-6-4-5-9-20-17/h10-11,17H,4-9,12H2,1-3H3
InChIKeyGHMXNDHUEJBAEW-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.07
Rot. Bonds5

About 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one

4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one (PubChem CID 114966118) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one
PubChem CID114966118
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one
SMILESCc1cc(C)c(CC(=O)CCC2CCCCO2)c(C)c1
InChIInChI=1S/C18H26O2/c1-13-10-14(2)18(15(3)11-13)12-16(19)7-8-17-6-4-5-9-20-17/h10-11,17H,4-9,12H2,1-3H3
InChIKeyGHMXNDHUEJBAEW-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(furan-2-yl)-4-(oxan-2-yl)butan-2-one
CID 115795730
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one
CID 115799746
1-(2-ethyl-5-methylpyrazol-3-yl)-4-(oxan-2-yl)butan-2-one
CID 115779759
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
1-(2-fluorophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952955
1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114963451
1-(3-methylphenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65166948
1-cyclopropyl-3-(oxan-2-yl)propan-1-one
CID 79416719
1-(oxan-2-yl)hex-5-yn-3-one
CID 114962049
1-(oxan-2-yl)hept-5-yn-3-one
CID 114964990
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
2-(oxan-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 110419575

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one?
The IUPAC name of 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one (CID 114966118) is 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one.
What is the SMILES notation for 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one?
The canonical SMILES for 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one is Cc1cc(C)c(CC(=O)CCC2CCCCO2)c(C)c1.
What is the InChIKey of 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one?
The InChIKey is GHMXNDHUEJBAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-13-10-14(2)18(15(3)11-13)12-16(19)7-8-17-6-4-5-9-20-17/h10-11,17H,4-9,12H2,1-3H3.
What are the key properties of 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one?
4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one has a molecular weight of 274.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yl)-1-(2,4,6-trimethylphenyl)butan-2-one is sourced from PubChem (CID 114966118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).