4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile

C18H33NO — CID 43292743

IUPAC4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(OCCCC(C)C)C1
InChIInChI=1S/C18H33NO/c1-6-18(4,5)16-10-9-15(13-19)17(12-16)20-11-7-8-14(2)3/h14-17H,6-12H2,1-5H3
InChIKeyUFXOPDHINSUVOZ-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.18
Rot. Bonds7

About 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile (PubChem CID 43292743) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile
PubChem CID43292743
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(OCCCC(C)C)C1
InChIInChI=1S/C18H33NO/c1-6-18(4,5)16-10-9-15(13-19)17(12-16)20-11-7-8-14(2)3/h14-17H,6-12H2,1-5H3
InChIKeyUFXOPDHINSUVOZ-UHFFFAOYSA-N
XLogP5.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
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 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile (CID 43292743) is 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(OCCCC(C)C)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile?
The InChIKey is UFXOPDHINSUVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-6-18(4,5)16-10-9-15(13-19)17(12-16)20-11-7-8-14(2)3/h14-17H,6-12H2,1-5H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile has a molecular weight of 279.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(4-methylpentoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).