4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one

C16H24O2 — CID 114970108

IUPAC4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
SMILESCC(C)Oc1cccc(C(=O)CCC(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-12(2)18-14-8-6-7-13(11-14)15(17)9-10-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyORBWAMIALYHNEN-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.48
Rot. Bonds5

About 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one

4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one (PubChem CID 114970108) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
PubChem CID114970108
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one
SMILESCC(C)Oc1cccc(C(=O)CCC(C)(C)C)c1
InChIInChI=1S/C16H24O2/c1-12(2)18-14-8-6-7-13(11-14)15(17)9-10-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyORBWAMIALYHNEN-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 146007117
4-oxo-4-(3-propan-2-yloxyphenyl)butanenitrile
CID 61213015
2-[(2-methylpropan-2-yl)oxy]-1-(3-propan-2-yloxyphenyl)ethanone
CID 105120452
3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 114969685
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
3-(2,2-difluoroethoxy)-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 103147048
1-(3-propan-2-yloxyphenyl)but-3-en-1-one
CID 116659453
6-amino-1-(3-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574825
2-ethoxy-3,3-dimethyl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116709920
N-propan-2-yl-3-propan-2-yloxybenzamide
CID 8779048
3-piperidin-2-yl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 116563717
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one?
The IUPAC name of 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one (CID 114970108) is 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one.
What is the SMILES notation for 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one?
The canonical SMILES for 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one is CC(C)Oc1cccc(C(=O)CCC(C)(C)C)c1.
What is the InChIKey of 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one?
The InChIKey is ORBWAMIALYHNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)18-14-8-6-7-13(11-14)15(17)9-10-16(3,4)5/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one?
4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one has a molecular weight of 248.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(3-propan-2-yloxyphenyl)pentan-1-one is sourced from PubChem (CID 114970108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).