1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid

C26H40O4 — CID 155596238

IUPAC1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC(C)(C)C(=O)O)c(C)c1CCCCC1(C(=O)O)CC1
InChIInChI=1S/C26H40O4/c1-19-13-14-21(11-7-5-6-9-15-25(3,4)23(27)28)20(2)22(19)12-8-10-16-26(17-18-26)24(29)30/h13-14H,5-12,15-18H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyVMZGDRLHQDEQMG-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.48
Rot. Bonds14

About 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid

1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 155596238) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
PubChem CID155596238
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCCCC(C)(C)C(=O)O)c(C)c1CCCCC1(C(=O)O)CC1
InChIInChI=1S/C26H40O4/c1-19-13-14-21(11-7-5-6-9-15-25(3,4)23(27)28)20(2)22(19)12-8-10-16-26(17-18-26)24(29)30/h13-14H,5-12,15-18H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyVMZGDRLHQDEQMG-UHFFFAOYSA-N
XLogP6.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.48
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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Related Compounds

1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596441
1-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771094
1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159987260
1-[6-[3-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596629
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
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595049

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid (CID 155596238) is 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCCCCC(C)(C)C(=O)O)c(C)c1CCCCC1(C(=O)O)CC1.
What is the InChIKey of 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is VMZGDRLHQDEQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-19-13-14-21(11-7-5-6-9-15-25(3,4)23(27)28)20(2)22(19)12-8-10-16-26(17-18-26)24(29)30/h13-14H,5-12,15-18H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid?
1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 416.60 g/mol, XLogP of 6.48, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155596238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).