7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid

C24H36O4 — CID 164594945

IUPAC7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid
SMILESCC(C)(CCCCc1ccc(CCCCC2(CC(=O)O)CC2)cc1)CC(=O)O
InChIInChI=1S/C24H36O4/c1-23(2,17-21(25)26)13-5-3-7-19-9-11-20(12-10-19)8-4-6-14-24(15-16-24)18-22(27)28/h9-12H,3-8,13-18H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCSPCELGIOZCCFK-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.87
Rot. Bonds14

About 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid

7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid (PubChem CID 164594945) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid.

Molecular Properties

Compound Name7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid
PubChem CID164594945
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid
SMILESCC(C)(CCCCc1ccc(CCCCC2(CC(=O)O)CC2)cc1)CC(=O)O
InChIInChI=1S/C24H36O4/c1-23(2,17-21(25)26)13-5-3-7-19-9-11-20(12-10-19)8-4-6-14-24(15-16-24)18-22(27)28/h9-12H,3-8,13-18H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCSPCELGIOZCCFK-UHFFFAOYSA-N
XLogP5.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.87
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

3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid
CID 170139606
2,2-dimethyl-7-[4-[5-(1-methylcyclopropyl)pentyl]phenyl]heptanoic acid
CID 170139630
5-(4-iodophenyl)-3,3-dimethylpentanoic acid
CID 62930555
2-[1-[2-(4-fluorophenyl)ethyl]cyclopentyl]acetic acid
CID 61070769
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392
3,3-dimethyl-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 63535833
7-[4-[4-(1-formyloxycyclopropyl)butyl]phenyl]-2,2-dimethylheptanoic acid
CID 155771066
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
1-[4-[4-[6-(1-acetylcyclopropyl)hexyl]phenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595037
3,3-dimethyloctanoic acid
CID 20501381
2-[1-[(4-methylphenyl)methyl]cyclopropyl]acetic acid
CID 22978374

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid?
The IUPAC name of 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid (CID 164594945) is 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid.
What is the SMILES notation for 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid?
The canonical SMILES for 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid is CC(C)(CCCCc1ccc(CCCCC2(CC(=O)O)CC2)cc1)CC(=O)O.
What is the InChIKey of 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid?
The InChIKey is CSPCELGIOZCCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-23(2,17-21(25)26)13-5-3-7-19-9-11-20(12-10-19)8-4-6-14-24(15-16-24)18-22(27)28/h9-12H,3-8,13-18H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid?
7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid has a molecular weight of 388.55 g/mol, XLogP of 5.87, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[1-(carboxymethyl)cyclopropyl]butyl]phenyl]-3,3-dimethylheptanoic acid is sourced from PubChem (CID 164594945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).