ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate

C18H30N2O2 — CID 12870389

IUPACethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCCCCCn2ccnc2)CCCCC1
InChIInChI=1S/C18H30N2O2/c1-2-22-17(21)18(11-7-5-8-12-18)10-6-3-4-9-14-20-15-13-19-16-20/h13,15-16H,2-12,14H2,1H3
InChIKeyDCXJWAHRTRIORH-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.35
Rot. Bonds9

About ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate

ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate (PubChem CID 12870389) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate
PubChem CID12870389
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nameethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCCCCCn2ccnc2)CCCCC1
InChIInChI=1S/C18H30N2O2/c1-2-22-17(21)18(11-7-5-8-12-18)10-6-3-4-9-14-20-15-13-19-16-20/h13,15-16H,2-12,14H2,1H3
InChIKeyDCXJWAHRTRIORH-UHFFFAOYSA-N
XLogP4.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate (CID 12870389) is ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CCCCCCn2ccnc2)CCCCC1.
What is the InChIKey of ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate?
The InChIKey is DCXJWAHRTRIORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-2-22-17(21)18(11-7-5-8-12-18)10-6-3-4-9-14-20-15-13-19-16-20/h13,15-16H,2-12,14H2,1H3.
What are the key properties of ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate?
ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate has a molecular weight of 306.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 12870389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).