7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid

C16H22O4 — CID 12906129

IUPAC7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid
SMILESCc1cc(C)c(C(=O)CCCCCC(=O)O)c(O)c1C
InChIInChI=1S/C16H22O4/c1-10-9-11(2)15(16(20)12(10)3)13(17)7-5-4-6-8-14(18)19/h9,20H,4-8H2,1-3H3,(H,18,19)
InChIKeyMVLOLUZRGUDQDK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.54
Rot. Bonds7

About 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid

7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid (PubChem CID 12906129) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid
PubChem CID12906129
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid
SMILESCc1cc(C)c(C(=O)CCCCCC(=O)O)c(O)c1C
InChIInChI=1S/C16H22O4/c1-10-9-11(2)15(16(20)12(10)3)13(17)7-5-4-6-8-14(18)19/h9,20H,4-8H2,1-3H3,(H,18,19)
InChIKeyMVLOLUZRGUDQDK-UHFFFAOYSA-N
XLogP3.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(2-hydroxy-3,4,6-trimethylphenyl)-10-oxodecanoic acid
CID 12906132
12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid
CID 177428674
5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
CID 98784357
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
CID 71527239
6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
CID 121003459
gold;heptanedioic acid
CID 174896169
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
dodecanedioic acid;1,4-xylene
CID 66586315
hexanedioic acid;2,3,5,6-tetramethylterephthalic acid
CID 175926564
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid?
The IUPAC name of 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid (CID 12906129) is 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid.
What is the SMILES notation for 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid?
The canonical SMILES for 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid is Cc1cc(C)c(C(=O)CCCCCC(=O)O)c(O)c1C.
What is the InChIKey of 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid?
The InChIKey is MVLOLUZRGUDQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-9-11(2)15(16(20)12(10)3)13(17)7-5-4-6-8-14(18)19/h9,20H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid?
7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid is sourced from PubChem (CID 12906129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).