1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid

C16H26N2O2 — CID 12870428

IUPAC1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CCCCCCn2ccnc2)CCCCC1
InChIInChI=1S/C16H26N2O2/c19-15(20)16(9-5-3-6-10-16)8-4-1-2-7-12-18-13-11-17-14-18/h11,13-14H,1-10,12H2,(H,19,20)
InChIKeyOMKMVDAWWUADAQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.87
Rot. Bonds8

About 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid

1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid (PubChem CID 12870428) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid
PubChem CID12870428
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CCCCCCn2ccnc2)CCCCC1
InChIInChI=1S/C16H26N2O2/c19-15(20)16(9-5-3-6-10-16)8-4-1-2-7-12-18-13-11-17-14-18/h11,13-14H,1-10,12H2,(H,19,20)
InChIKeyOMKMVDAWWUADAQ-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid (CID 12870428) is 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid is O=C(O)C1(CCCCCCn2ccnc2)CCCCC1.
What is the InChIKey of 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid?
The InChIKey is OMKMVDAWWUADAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c19-15(20)16(9-5-3-6-10-16)8-4-1-2-7-12-18-13-11-17-14-18/h11,13-14H,1-10,12H2,(H,19,20).
What are the key properties of 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid?
1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 12870428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).