4-(4-butoxypentyl)cyclohexane-1-carbonitrile

C16H29NO — CID 22755274

IUPAC4-(4-butoxypentyl)cyclohexane-1-carbonitrile
SMILESCCCCOC(C)CCCC1CCC(C#N)CC1
InChIInChI=1S/C16H29NO/c1-3-4-12-18-14(2)6-5-7-15-8-10-16(13-17)11-9-15/h14-16H,3-12H2,1-2H3
InChIKeyBHWDPNVXEHTTLA-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.69
Rot. Bonds8

About 4-(4-butoxypentyl)cyclohexane-1-carbonitrile

4-(4-butoxypentyl)cyclohexane-1-carbonitrile (PubChem CID 22755274) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-(4-butoxypentyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-butoxypentyl)cyclohexane-1-carbonitrile
PubChem CID22755274
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-(4-butoxypentyl)cyclohexane-1-carbonitrile
SMILESCCCCOC(C)CCCC1CCC(C#N)CC1
InChIInChI=1S/C16H29NO/c1-3-4-12-18-14(2)6-5-7-15-8-10-16(13-17)11-9-15/h14-16H,3-12H2,1-2H3
InChIKeyBHWDPNVXEHTTLA-UHFFFAOYSA-N
XLogP4.69
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.69
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-(4-butoxypentyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-butoxypentyl)cyclohexane-1-carbonitrile (CID 22755274) is 4-(4-butoxypentyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-butoxypentyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-butoxypentyl)cyclohexane-1-carbonitrile is CCCCOC(C)CCCC1CCC(C#N)CC1.
What is the InChIKey of 4-(4-butoxypentyl)cyclohexane-1-carbonitrile?
The InChIKey is BHWDPNVXEHTTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-3-4-12-18-14(2)6-5-7-15-8-10-16(13-17)11-9-15/h14-16H,3-12H2,1-2H3.
What are the key properties of 4-(4-butoxypentyl)cyclohexane-1-carbonitrile?
4-(4-butoxypentyl)cyclohexane-1-carbonitrile has a molecular weight of 251.41 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxypentyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 22755274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).