1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

C26H38O6 — CID 155771152

IUPAC1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCCCCc2ccc(O)c(O)c2CCCCCCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C26H38O6/c27-21-12-11-19(9-5-1-3-7-13-25(15-16-25)23(29)30)20(22(21)28)10-6-2-4-8-14-26(17-18-26)24(31)32/h11-12,27-28H,1-10,13-18H2,(H,29,30)(H,31,32)
InChIKeyDDAQAOSTOAUPAF-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.81
Rot. Bonds16

About 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155771152) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155771152
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCCCCCc2ccc(O)c(O)c2CCCCCCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C26H38O6/c27-21-12-11-19(9-5-1-3-7-13-25(15-16-25)23(29)30)20(22(21)28)10-6-2-4-8-14-26(17-18-26)24(31)32/h11-12,27-28H,1-10,13-18H2,(H,29,30)(H,31,32)
InChIKeyDDAQAOSTOAUPAF-UHFFFAOYSA-N
XLogP5.81
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
CID 160909230
1-[5-[6-[4-(1-carboxycyclopropyl)butyl]-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771187
1-[5-[2,3-dihydroxy-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[3,4-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dihydroxy-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2,3-dimethyl-6-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[4,5-dimethyl-2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid
CID 160909227
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771119
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770580
1-[5-[3-[4-(1-carboxycyclopropyl)butyl]-2-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596549
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770756
1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770706
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186
1-[6-[4-[4-(1-carboxycyclopropyl)butyl]-3-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596503
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770841
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155771152) is 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CCCCCCc2ccc(O)c(O)c2CCCCCCC2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is DDAQAOSTOAUPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c27-21-12-11-19(9-5-1-3-7-13-25(15-16-25)23(29)30)20(22(21)28)10-6-2-4-8-14-26(17-18-26)24(31)32/h11-12,27-28H,1-10,13-18H2,(H,29,30)(H,31,32).
What are the key properties of 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 446.58 g/mol, XLogP of 5.81, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155771152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).