6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile

C20H35N — CID 23311906

IUPAC6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
SMILESCCCCCC1CCC2(C#N)CC(CCCC)CCC2C1
InChIInChI=1S/C20H35N/c1-3-5-7-9-17-12-13-20(16-21)15-18(8-6-4-2)10-11-19(20)14-17/h17-19H,3-15H2,1-2H3
InChIKeyPGTOTANDGTZWMA-UHFFFAOYSA-N
MW289.51 g/mol
LogP6.48
Rot. Bonds7

About 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile

6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile (PubChem CID 23311906) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile.

Molecular Properties

Compound Name6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
PubChem CID23311906
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC Name6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
SMILESCCCCCC1CCC2(C#N)CC(CCCC)CCC2C1
InChIInChI=1S/C20H35N/c1-3-5-7-9-17-12-13-20(16-21)15-18(8-6-4-2)10-11-19(20)14-17/h17-19H,3-15H2,1-2H3
InChIKeyPGTOTANDGTZWMA-UHFFFAOYSA-N
XLogP6.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.51
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-dipropyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
CID 23311884
1-(4-pentylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 18596656
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile
CID 18643364
1-cyclopropyl-3-ethylcyclopentane-1-carbonitrile
CID 130514258
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-cyclohexyl-1-(4-heptylcyclohexyl)-4-propylcyclohexane-1-carbonitrile
CID 57025886
2-ethyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311892
6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311793
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603412
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The IUPAC name of 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile (CID 23311906) is 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile.
What is the SMILES notation for 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The canonical SMILES for 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile is CCCCCC1CCC2(C#N)CC(CCCC)CCC2C1.
What is the InChIKey of 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
The InChIKey is PGTOTANDGTZWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N/c1-3-5-7-9-17-12-13-20(16-21)15-18(8-6-4-2)10-11-19(20)14-17/h17-19H,3-15H2,1-2H3.
What are the key properties of 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile?
6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile has a molecular weight of 289.51 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile is sourced from PubChem (CID 23311906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).