1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid

C25H36O4 — CID 155770986

IUPAC1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(CCCCC2(C(=O)O)CC2)c1CCCCCC1(C(=O)O)CC1
InChIInChI=1S/C25H36O4/c1-18-10-11-19(2)21(9-5-7-13-25(16-17-25)23(28)29)20(18)8-4-3-6-12-24(14-15-24)22(26)27/h10-11H,3-9,12-17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyVLBRNMZVXPYMQE-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.85
Rot. Bonds13

About 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 155770986) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID155770986
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(C)c(CCCCC2(C(=O)O)CC2)c1CCCCCC1(C(=O)O)CC1
InChIInChI=1S/C25H36O4/c1-18-10-11-19(2)21(9-5-7-13-25(16-17-25)23(28)29)20(18)8-4-3-6-12-24(14-15-24)22(26)27/h10-11H,3-9,12-17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyVLBRNMZVXPYMQE-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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Related Compounds

1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770646
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771119
1-[6-[5-[4-(1-carboxycyclopropyl)butyl]-2-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596630
1-[5-[5-[4-(1-carboxycyclopropyl)butyl]-2,4-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155596512
1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596238
1-[6-[3-[6-(1-formyloxycyclopropyl)hexyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770592
1-[6-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770953
1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159987260
1-[6-[5-[6-(1-carboxycyclopropyl)hexyl]-2,3,4-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596353
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595037
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 155770986) is 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid is Cc1ccc(C)c(CCCCC2(C(=O)O)CC2)c1CCCCCC1(C(=O)O)CC1.
What is the InChIKey of 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is VLBRNMZVXPYMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-18-10-11-19(2)21(9-5-7-13-25(16-17-25)23(28)29)20(18)8-4-3-6-12-24(14-15-24)22(26)27/h10-11H,3-9,12-17H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-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-[2-[4-(1-carboxycyclopropyl)butyl]-3,6-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).