2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one

C17H26O3 — CID 101413027

IUPAC2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one
SMILESCOc1ccc(C(CC(=O)C(C)(C)O)C(C)(C)C)cc1
InChIInChI=1S/C17H26O3/c1-16(2,3)14(11-15(18)17(4,5)19)12-7-9-13(20-6)10-8-12/h7-10,14,19H,11H2,1-6H3
InChIKeyFQBLXRLLWRYADB-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.56
Rot. Bonds5

About 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one

2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one (PubChem CID 101413027) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one.

Molecular Properties

Compound Name2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one
PubChem CID101413027
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one
SMILESCOc1ccc(C(CC(=O)C(C)(C)O)C(C)(C)C)cc1
InChIInChI=1S/C17H26O3/c1-16(2,3)14(11-15(18)17(4,5)19)12-7-9-13(20-6)10-8-12/h7-10,14,19H,11H2,1-6H3
InChIKeyFQBLXRLLWRYADB-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
CID 10599
2-ethyl-2-hydroxy-3-(6-methoxynaphthalen-2-yl)butanoic acid
CID 79304708
2,2-bis(2,2-dimethylpropyl)-3-(4-methoxyphenyl)butanedioic acid
CID 154270093
[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
CID 101439532
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
N-tert-butyl-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one?
The IUPAC name of 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one (CID 101413027) is 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one.
What is the SMILES notation for 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one?
The canonical SMILES for 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one is COc1ccc(C(CC(=O)C(C)(C)O)C(C)(C)C)cc1.
What is the InChIKey of 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one?
The InChIKey is FQBLXRLLWRYADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2,3)14(11-15(18)17(4,5)19)12-7-9-13(20-6)10-8-12/h7-10,14,19H,11H2,1-6H3.
What are the key properties of 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one?
2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one has a molecular weight of 278.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(4-methoxyphenyl)-2,6,6-trimethylheptan-3-one is sourced from PubChem (CID 101413027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).