1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

C26H40O6 — CID 155596186

IUPAC1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCCCCc1ccc(O)c(CCCCCCC2(C(=O)O)CC2)c1O)C(=O)O
InChIInChI=1S/C26H40O6/c1-25(2,23(29)30)15-9-5-3-7-11-19-13-14-21(27)20(22(19)28)12-8-4-6-10-16-26(17-18-26)24(31)32/h13-14,27-28H,3-12,15-18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyIYVASIVZIQGSRD-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.06
Rot. Bonds16

About 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155596186) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155596186
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCCCCc1ccc(O)c(CCCCCCC2(C(=O)O)CC2)c1O)C(=O)O
InChIInChI=1S/C26H40O6/c1-25(2,23(29)30)15-9-5-3-7-11-19-13-14-21(27)20(22(19)28)12-8-4-6-10-16-26(17-18-26)24(31)32/h13-14,27-28H,3-12,15-18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyIYVASIVZIQGSRD-UHFFFAOYSA-N
XLogP6.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771347
1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596238
1-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[5-[2-(6-carboxy-6-methylheptyl)-3,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771263
1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770556
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
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
2-[4-[5-(1-carboxycyclopropyl)pentyl]-5-(7-carboxy-7-methyloctyl)-2-hydroxyphenoxy]-1-[5-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596178
1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771152

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155596186) is 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is CC(C)(CCCCCCc1ccc(O)c(CCCCCCC2(C(=O)O)CC2)c1O)C(=O)O.
What is the InChIKey of 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is IYVASIVZIQGSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-25(2,23(29)30)15-9-5-3-7-11-19-13-14-21(27)20(22(19)28)12-8-4-6-10-16-26(17-18-26)24(31)32/h13-14,27-28H,3-12,15-18H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 448.60 g/mol, XLogP of 6.06, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155596186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).