1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid

C23H32O4 — CID 155770841

IUPAC1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCC2(C(=O)O)CC2)c(CCCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C23H32O4/c1-17-8-9-18(6-2-4-10-22(12-13-22)20(24)25)19(16-17)7-3-5-11-23(14-15-23)21(26)27/h8-9,16H,2-7,10-15H2,1H3,(H,24,25)(H,26,27)
InChIKeyJHFRORVZTMUNBG-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.15
Rot. Bonds12

About 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid

1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 155770841) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
PubChem CID155770841
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(CCCCC2(C(=O)O)CC2)c(CCCCC2(C(=O)O)CC2)c1
InChIInChI=1S/C23H32O4/c1-17-8-9-18(6-2-4-10-22(12-13-22)20(24)25)19(16-17)7-3-5-11-23(14-15-23)21(26)27/h8-9,16H,2-7,10-15H2,1H3,(H,24,25)(H,26,27)
InChIKeyJHFRORVZTMUNBG-UHFFFAOYSA-N
XLogP5.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.15
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-[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-[3-[2-[3-(1-carboxycyclopropyl)propyl]-4-methylphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770484
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770580
1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596353
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
1-[6-[2-[6-(1-carboxycyclopropyl)hexyl]-3,4-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771152
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771119
1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 157385274
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770646

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid (CID 155770841) is 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid is Cc1ccc(CCCCC2(C(=O)O)CC2)c(CCCCC2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is JHFRORVZTMUNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-17-8-9-18(6-2-4-10-22(12-13-22)20(24)25)19(16-17)7-3-5-11-23(14-15-23)21(26)27/h8-9,16H,2-7,10-15H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid?
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).