1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid

C24H36O4 — CID 155596542

IUPAC1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1c(CCCCCC(C)(C)C(=O)O)cccc1CCCCC1(C(=O)O)CC1
InChIInChI=1S/C24H36O4/c1-18-19(10-5-4-7-14-23(2,3)21(25)26)12-9-13-20(18)11-6-8-15-24(16-17-24)22(27)28/h9,12-13H,4-8,10-11,14-17H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyFKYXRGNUCXMHQE-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.79
Rot. Bonds13

About 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid

1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 155596542) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
PubChem CID155596542
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCc1c(CCCCCC(C)(C)C(=O)O)cccc1CCCCC1(C(=O)O)CC1
InChIInChI=1S/C24H36O4/c1-18-19(10-5-4-7-14-23(2,3)21(25)26)12-9-13-20(18)11-6-8-15-24(16-17-24)22(27)28/h9,12-13H,4-8,10-11,14-17H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyFKYXRGNUCXMHQE-UHFFFAOYSA-N
XLogP5.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.79
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-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid (CID 155596542) is 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid is Cc1c(CCCCCC(C)(C)C(=O)O)cccc1CCCCC1(C(=O)O)CC1.
What is the InChIKey of 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is FKYXRGNUCXMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-18-19(10-5-4-7-14-23(2,3)21(25)26)12-9-13-20(18)11-6-8-15-24(16-17-24)22(27)28/h9,12-13H,4-8,10-11,14-17H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid?
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 388.55 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155596542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).