1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile

C15H27N — CID 165174528

IUPAC1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile
SMILESCCCC(C)C1CC(C)(C)CC(C)(C#N)C1
InChIInChI=1S/C15H27N/c1-6-7-12(2)13-8-14(3,4)10-15(5,9-13)11-16/h12-13H,6-10H2,1-5H3
InChIKeyOUVFYMYOXJITIJ-UHFFFAOYSA-N
MW221.39 g/mol
LogP4.78
Rot. Bonds3

About 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile

1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile (PubChem CID 165174528) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile
PubChem CID165174528
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Name1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile
SMILESCCCC(C)C1CC(C)(C)CC(C)(C#N)C1
InChIInChI=1S/C15H27N/c1-6-7-12(2)13-8-14(3,4)10-15(5,9-13)11-16/h12-13H,6-10H2,1-5H3
InChIKeyOUVFYMYOXJITIJ-UHFFFAOYSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile (CID 165174528) is 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile is CCCC(C)C1CC(C)(C)CC(C)(C#N)C1.
What is the InChIKey of 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is OUVFYMYOXJITIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N/c1-6-7-12(2)13-8-14(3,4)10-15(5,9-13)11-16/h12-13H,6-10H2,1-5H3.
What are the key properties of 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile?
1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 221.39 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-5-pentan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 165174528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).