1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

C28H44O4 — CID 155596629

IUPAC1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CCCCCCC2(C(=O)O)CC2)cc(CCCCCCC(C)(C)C(=O)O)c1C
InChIInChI=1S/C28H44O4/c1-21-19-23(13-9-5-8-12-16-28(17-18-28)26(31)32)20-24(22(21)2)14-10-6-7-11-15-27(3,4)25(29)30/h19-20H,5-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyAYEKJLHROTVBDD-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.27
Rot. Bonds16

About 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155596629) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155596629
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CCCCCCC2(C(=O)O)CC2)cc(CCCCCCC(C)(C)C(=O)O)c1C
InChIInChI=1S/C28H44O4/c1-21-19-23(13-9-5-8-12-16-28(17-18-28)26(31)32)20-24(22(21)2)14-10-6-7-11-15-27(3,4)25(29)30/h19-20H,5-18H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyAYEKJLHROTVBDD-UHFFFAOYSA-N
XLogP7.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.27
H-Bond Donors ≤ 52
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 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155596629) is 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is Cc1cc(CCCCCCC2(C(=O)O)CC2)cc(CCCCCCC(C)(C)C(=O)O)c1C.
What is the InChIKey of 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is AYEKJLHROTVBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O4/c1-21-19-23(13-9-5-8-12-16-28(17-18-28)26(31)32)20-24(22(21)2)14-10-6-7-11-15-27(3,4)25(29)30/h19-20H,5-18H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 444.66 g/mol, XLogP of 7.27, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155596629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).