4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one

C16H24O2 — CID 113438515

IUPAC4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
SMILESCCCOc1ccccc1CCC(=O)C(C)(C)C
InChIInChI=1S/C16H24O2/c1-5-12-18-14-9-7-6-8-13(14)10-11-15(17)16(2,3)4/h6-9H,5,10-12H2,1-4H3
InChIKeyLYYPDNFDEIUTSV-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.02
Rot. Bonds6

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

4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one (PubChem CID 113438515) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
PubChem CID113438515
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
SMILESCCCOc1ccccc1CCC(=O)C(C)(C)C
InChIInChI=1S/C16H24O2/c1-5-12-18-14-9-7-6-8-13(14)10-11-15(17)16(2,3)4/h6-9H,5,10-12H2,1-4H3
InChIKeyLYYPDNFDEIUTSV-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one
CID 161299930
1-propoxy-2-[3-[3-(2-propoxyphenyl)propoxy]propyl]benzene
CID 141096936
dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
CID 54223831
4-tert-butyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 99994651
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
1-(bromomethyl)-2-propoxybenzene
CID 43141572
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
4-(2-ethylphenoxy)butanamide
CID 82040636
2-methyl-2-(2-propoxyphenyl)propanoic acid
CID 104662391
3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]propanoate
CID 42202840
2,2-dimethylpropanoyl 2-propoxybenzoate
CID 174763855
2-bromo-2-methyl-N-(2-propoxyphenyl)propanamide
CID 114327800

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one (CID 113438515) is 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one is CCCOc1ccccc1CCC(=O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one?
The InChIKey is LYYPDNFDEIUTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-12-18-14-9-7-6-8-13(14)10-11-15(17)16(2,3)4/h6-9H,5,10-12H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one?
4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one has a molecular weight of 248.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one is sourced from PubChem (CID 113438515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).