1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid

C25H36O4 — CID 155596512

IUPAC1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(CCCCC2(C(=O)O)CC2)cc1CCCCCC1(C(=O)O)CC1
InChIInChI=1S/C25H36O4/c1-18-16-19(2)21(9-5-7-11-25(14-15-25)23(28)29)17-20(18)8-4-3-6-10-24(12-13-24)22(26)27/h16-17H,3-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyCVRJQMDNDKGEAN-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.85
Rot. Bonds13

About 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 155596512) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID155596512
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(CCCCC2(C(=O)O)CC2)cc1CCCCCC1(C(=O)O)CC1
InChIInChI=1S/C25H36O4/c1-18-16-19(2)21(9-5-7-11-25(14-15-25)23(28)29)17-20(18)8-4-3-6-10-24(12-13-24)22(26)27/h16-17H,3-15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyCVRJQMDNDKGEAN-UHFFFAOYSA-N
XLogP5.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 155596512) is 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid is Cc1cc(C)c(CCCCC2(C(=O)O)CC2)cc1CCCCCC1(C(=O)O)CC1.
What is the InChIKey of 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is CVRJQMDNDKGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-18-16-19(2)21(9-5-7-11-25(14-15-25)23(28)29)17-20(18)8-4-3-6-10-24(12-13-24)22(26)27/h16-17H,3-15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155596512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).