7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid

C25H40O3 — CID 164594943

IUPAC7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
SMILESCC(=O)C(C)(C)CCCCCc1ccc(CCCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C25H40O3/c1-20(26)24(2,3)18-10-6-8-12-21-14-16-22(17-15-21)13-9-7-11-19-25(4,5)23(27)28/h14-17H,6-13,18-19H2,1-5H3,(H,27,28)
InChIKeyZHTOBSZTMVVXEG-UHFFFAOYSA-N
MW388.59 g/mol
LogP6.62
Rot. Bonds14

About 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid

7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid (PubChem CID 164594943) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
PubChem CID164594943
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
SMILESCC(=O)C(C)(C)CCCCCc1ccc(CCCCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C25H40O3/c1-20(26)24(2,3)18-10-6-8-12-21-14-16-22(17-15-21)13-9-7-11-19-25(4,5)23(27)28/h14-17H,6-13,18-19H2,1-5H3,(H,27,28)
InChIKeyZHTOBSZTMVVXEG-UHFFFAOYSA-N
XLogP6.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.62
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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Related Compounds

5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid
CID 170139606
2,2-dimethyl-7-[4-[5-(1-methylcyclopropyl)pentyl]phenyl]heptanoic acid
CID 170139630
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
2,2-dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557

Frequently Asked Questions

What is the IUPAC name of 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid?
The IUPAC name of 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid (CID 164594943) is 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid is CC(=O)C(C)(C)CCCCCc1ccc(CCCCCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid?
The InChIKey is ZHTOBSZTMVVXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-20(26)24(2,3)18-10-6-8-12-21-14-16-22(17-15-21)13-9-7-11-19-25(4,5)23(27)28/h14-17H,6-13,18-19H2,1-5H3,(H,27,28).
What are the key properties of 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid?
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid has a molecular weight of 388.59 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid is sourced from PubChem (CID 164594943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).