6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid

C22H34O2 — CID 166652827

IUPAC6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1ccccc1CCCCCC1CC1)C(=O)O
InChIInChI=1S/C22H34O2/c1-22(2,21(23)24)17-9-8-14-20-13-7-6-12-19(20)11-5-3-4-10-18-15-16-18/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3,(H,23,24)
InChIKeyKXPGUVKKWQSNFW-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.02
Rot. Bonds12

About 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid

6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid (PubChem CID 166652827) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
PubChem CID166652827
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1ccccc1CCCCCC1CC1)C(=O)O
InChIInChI=1S/C22H34O2/c1-22(2,21(23)24)17-9-8-14-20-13-7-6-12-19(20)11-5-3-4-10-18-15-16-18/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3,(H,23,24)
InChIKeyKXPGUVKKWQSNFW-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid
CID 175871242
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
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
CID 157308896
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-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
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-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770864
8-[3-(7-formyloxy-7-methyloctyl)-2-hydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155770960
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid (CID 166652827) is 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid is CC(C)(CCCCc1ccccc1CCCCCC1CC1)C(=O)O.
What is the InChIKey of 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid?
The InChIKey is KXPGUVKKWQSNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-22(2,21(23)24)17-9-8-14-20-13-7-6-12-19(20)11-5-3-4-10-18-15-16-18/h6-7,12-13,18H,3-5,8-11,14-17H2,1-2H3,(H,23,24).
What are the key properties of 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid?
6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid has a molecular weight of 330.51 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 166652827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).