2-methyl-6-(4-pentoxyphenyl)hexan-3-one

C18H28O2 — CID 83932581

IUPAC2-methyl-6-(4-pentoxyphenyl)hexan-3-one
SMILESCCCCCOc1ccc(CCCC(=O)C(C)C)cc1
InChIInChI=1S/C18H28O2/c1-4-5-6-14-20-17-12-10-16(11-13-17)8-7-9-18(19)15(2)3/h10-13,15H,4-9,14H2,1-3H3
InChIKeyWQJKGVBJOYMOTJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.80
Rot. Bonds10

About 2-methyl-6-(4-pentoxyphenyl)hexan-3-one

2-methyl-6-(4-pentoxyphenyl)hexan-3-one (PubChem CID 83932581) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-methyl-6-(4-pentoxyphenyl)hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-pentoxyphenyl)hexan-3-one
PubChem CID83932581
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-methyl-6-(4-pentoxyphenyl)hexan-3-one
SMILESCCCCCOc1ccc(CCCC(=O)C(C)C)cc1
InChIInChI=1S/C18H28O2/c1-4-5-6-14-20-17-12-10-16(11-13-17)8-7-9-18(19)15(2)3/h10-13,15H,4-9,14H2,1-3H3
InChIKeyWQJKGVBJOYMOTJ-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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

1-(4-butylphenoxy)-3-methylbutan-2-one
CID 115492859
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
1-hexoxy-4-pentylbenzene
CID 54277450
6-(4-butylphenoxy)hexan-2-one
CID 115492852
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate
CID 19763091
4-(4-nonylphenoxy)butanoate
CID 22965467
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
2-(4-pentoxyphenyl)acetate
CID 7009494

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-pentoxyphenyl)hexan-3-one?
The IUPAC name of 2-methyl-6-(4-pentoxyphenyl)hexan-3-one (CID 83932581) is 2-methyl-6-(4-pentoxyphenyl)hexan-3-one.
What is the SMILES notation for 2-methyl-6-(4-pentoxyphenyl)hexan-3-one?
The canonical SMILES for 2-methyl-6-(4-pentoxyphenyl)hexan-3-one is CCCCCOc1ccc(CCCC(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-6-(4-pentoxyphenyl)hexan-3-one?
The InChIKey is WQJKGVBJOYMOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-5-6-14-20-17-12-10-16(11-13-17)8-7-9-18(19)15(2)3/h10-13,15H,4-9,14H2,1-3H3.
What are the key properties of 2-methyl-6-(4-pentoxyphenyl)hexan-3-one?
2-methyl-6-(4-pentoxyphenyl)hexan-3-one has a molecular weight of 276.42 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-pentoxyphenyl)hexan-3-one is sourced from PubChem (CID 83932581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).