7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid

C19H28O3 — CID 161040773

IUPAC7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid
SMILESCc1cc(C)c(C(=O)CCCCC(C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C19H28O3/c1-12(2)16(19(21)22)8-6-7-9-17(20)18-14(4)10-13(3)11-15(18)5/h10-12,16H,6-9H2,1-5H3,(H,21,22)
InChIKeyHFJLIWHCQORVHF-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.71
Rot. Bonds8

About 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid

7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid (PubChem CID 161040773) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid.

Molecular Properties

Compound Name7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid
PubChem CID161040773
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid
SMILESCc1cc(C)c(C(=O)CCCCC(C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C19H28O3/c1-12(2)16(19(21)22)8-6-7-9-17(20)18-14(4)10-13(3)11-15(18)5/h10-12,16H,6-9H2,1-5H3,(H,21,22)
InChIKeyHFJLIWHCQORVHF-UHFFFAOYSA-N
XLogP4.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid?
The IUPAC name of 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid (CID 161040773) is 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid.
What is the SMILES notation for 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid?
The canonical SMILES for 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid is Cc1cc(C)c(C(=O)CCCCC(C(=O)O)C(C)C)c(C)c1.
What is the InChIKey of 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid?
The InChIKey is HFJLIWHCQORVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(2)16(19(21)22)8-6-7-9-17(20)18-14(4)10-13(3)11-15(18)5/h10-12,16H,6-9H2,1-5H3,(H,21,22).
What are the key properties of 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid?
7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid has a molecular weight of 304.43 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-2-propan-2-yl-7-(2,4,6-trimethylphenyl)heptanoic acid is sourced from PubChem (CID 161040773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).