8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid

C27H44O3 — CID 164594987

IUPAC8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
SMILESCC(=O)C(C)(C)CCCCCCc1ccccc1CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C27H44O3/c1-22(28)26(2,3)20-14-8-6-10-16-23-18-12-13-19-24(23)17-11-7-9-15-21-27(4,5)25(29)30/h12-13,18-19H,6-11,14-17,20-21H2,1-5H3,(H,29,30)
InChIKeyHKDQWSLERVNSAP-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.40
Rot. Bonds16

About 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid

8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid (PubChem CID 164594987) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid.

Molecular Properties

Compound Name8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
PubChem CID164594987
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
SMILESCC(=O)C(C)(C)CCCCCCc1ccccc1CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C27H44O3/c1-22(28)26(2,3)20-14-8-6-10-16-23-18-12-13-19-24(23)17-11-7-9-15-21-27(4,5)25(29)30/h12-13,18-19H,6-11,14-17,20-21H2,1-5H3,(H,29,30)
InChIKeyHKDQWSLERVNSAP-UHFFFAOYSA-N
XLogP7.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.40
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

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
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
CID 166652827
5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
CID 157308896
8-[2-[5-(1-acetylcyclopropyl)pentyl]phenyl]-3,3-dimethyloctan-2-one
CID 164594994
5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid
CID 175871242
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738

Frequently Asked Questions

What is the IUPAC name of 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid?
The IUPAC name of 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid (CID 164594987) is 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid.
What is the SMILES notation for 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid?
The canonical SMILES for 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid is CC(=O)C(C)(C)CCCCCCc1ccccc1CCCCCCC(C)(C)C(=O)O.
What is the InChIKey of 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid?
The InChIKey is HKDQWSLERVNSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-22(28)26(2,3)20-14-8-6-10-16-23-18-12-13-19-24(23)17-11-7-9-15-21-27(4,5)25(29)30/h12-13,18-19H,6-11,14-17,20-21H2,1-5H3,(H,29,30).
What are the key properties of 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid?
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid has a molecular weight of 416.65 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid is sourced from PubChem (CID 164594987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).