1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

C29H44O4 — CID 155596353

IUPAC1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1c(CCCCCCC2(C(=O)O)CC2)cc(CCCCCCC2(C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C29H44O4/c1-21-22(2)24(12-8-4-6-10-14-28(16-17-28)26(30)31)20-25(23(21)3)13-9-5-7-11-15-29(18-19-29)27(32)33/h20H,4-19H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyWJFGRCYKCIUTNP-UHFFFAOYSA-N
MW456.67 g/mol
LogP7.33
Rot. Bonds16

About 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155596353) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155596353
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESCc1c(CCCCCCC2(C(=O)O)CC2)cc(CCCCCCC2(C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C29H44O4/c1-21-22(2)24(12-8-4-6-10-14-28(16-17-28)26(30)31)20-25(23(21)3)13-9-5-7-11-15-29(18-19-29)27(32)33/h20H,4-19H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyWJFGRCYKCIUTNP-UHFFFAOYSA-N
XLogP7.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 57.33
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-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770706
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770756
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771119
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770841
1-[6-[5-[4-(1-carboxycyclopropyl)butyl]-2-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596630
1-[5-[3-[4-(1-carboxycyclopropyl)butyl]-2-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596549
1-[5-[6-[4-(1-carboxycyclopropyl)butyl]-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771187
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770986
1-[4-[2-[4-(1-methylcyclopropyl)butyl]phenyl]butyl]cyclopropane-1-carboxylic acid;1-[5-[2-[4-(1-methylcyclopropyl)butyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-[6-(1-methylcyclopropyl)hexyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropane-1-carboxylic acid;1-[3-[2-[3-(1-methylcyclopropyl)propyl]phenyl]propyl]cyclopropane-1-carboxylic acid
CID 157132833
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 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155596353) is 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is Cc1c(CCCCCCC2(C(=O)O)CC2)cc(CCCCCCC2(C(=O)O)CC2)c(C)c1C.
What is the InChIKey of 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is WJFGRCYKCIUTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O4/c1-21-22(2)24(12-8-4-6-10-14-28(16-17-28)26(30)31)20-25(23(21)3)13-9-5-7-11-15-29(18-19-29)27(32)33/h20H,4-19H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 456.67 g/mol, XLogP of 7.33, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155596353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).