4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one

C18H28O2 — CID 82184881

IUPAC4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
SMILESCCCCCOc1ccc(CCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2/c1-5-6-7-14-20-16-11-8-15(9-12-16)10-13-17(19)18(2,3)4/h8-9,11-12H,5-7,10,13-14H2,1-4H3
InChIKeyAFBGKKUTEVGXAT-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.80
Rot. Bonds8

About 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one

4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one (PubChem CID 82184881) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
PubChem CID82184881
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
SMILESCCCCCOc1ccc(CCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2/c1-5-6-7-14-20-16-11-8-15(9-12-16)10-13-17(19)18(2,3)4/h8-9,11-12H,5-7,10,13-14H2,1-4H3
InChIKeyAFBGKKUTEVGXAT-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-pentoxyphenyl)butan-2-one
CID 19885189
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one
CID 10440250
6-(4-butylphenoxy)hexan-2-one
CID 115492852
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one?
The IUPAC name of 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one (CID 82184881) is 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one?
The canonical SMILES for 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one is CCCCCOc1ccc(CCC(=O)C(C)(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one?
The InChIKey is AFBGKKUTEVGXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-6-7-14-20-16-11-8-15(9-12-16)10-13-17(19)18(2,3)4/h8-9,11-12H,5-7,10,13-14H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one?
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one has a molecular weight of 276.42 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one is sourced from PubChem (CID 82184881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).