1-heptyl-4-methoxycyclohexane-1-carbonitrile

C15H27NO — CID 67944191

IUPAC1-heptyl-4-methoxycyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(OC)CC1
InChIInChI=1S/C15H27NO/c1-3-4-5-6-7-10-15(13-16)11-8-14(17-2)9-12-15/h14H,3-12H2,1-2H3
InChIKeyITORJXAGXUUMMP-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.45
Rot. Bonds7

About 1-heptyl-4-methoxycyclohexane-1-carbonitrile

1-heptyl-4-methoxycyclohexane-1-carbonitrile (PubChem CID 67944191) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-heptyl-4-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-heptyl-4-methoxycyclohexane-1-carbonitrile
PubChem CID67944191
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-heptyl-4-methoxycyclohexane-1-carbonitrile
SMILESCCCCCCCC1(C#N)CCC(OC)CC1
InChIInChI=1S/C15H27NO/c1-3-4-5-6-7-10-15(13-16)11-8-14(17-2)9-12-15/h14H,3-12H2,1-2H3
InChIKeyITORJXAGXUUMMP-UHFFFAOYSA-N
XLogP4.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.45
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 1-heptyl-4-methoxycyclohexane-1-carbonitrile?
The IUPAC name of 1-heptyl-4-methoxycyclohexane-1-carbonitrile (CID 67944191) is 1-heptyl-4-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-heptyl-4-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-heptyl-4-methoxycyclohexane-1-carbonitrile is CCCCCCCC1(C#N)CCC(OC)CC1.
What is the InChIKey of 1-heptyl-4-methoxycyclohexane-1-carbonitrile?
The InChIKey is ITORJXAGXUUMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-3-4-5-6-7-10-15(13-16)11-8-14(17-2)9-12-15/h14H,3-12H2,1-2H3.
What are the key properties of 1-heptyl-4-methoxycyclohexane-1-carbonitrile?
1-heptyl-4-methoxycyclohexane-1-carbonitrile has a molecular weight of 237.39 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 67944191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).