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

C20H35N — CID 23311870

IUPAC6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCCCCCC1(C#N)CCC2CC(CCCC)CCC2C1
InChIInChI=1S/C20H35N/c1-3-5-7-12-20(16-21)13-11-18-14-17(8-6-4-2)9-10-19(18)15-20/h17-19H,3-15H2,1-2H3
InChIKeyONYSXRZLOSCNER-UHFFFAOYSA-N
MW289.51 g/mol
LogP6.48
Rot. Bonds7

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

6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (PubChem CID 23311870) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is 6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
PubChem CID23311870
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC Name6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCCCCCC1(C#N)CCC2CC(CCCC)CCC2C1
InChIInChI=1S/C20H35N/c1-3-5-7-12-20(16-21)13-11-18-14-17(8-6-4-2)9-10-19(18)15-20/h17-19H,3-15H2,1-2H3
InChIKeyONYSXRZLOSCNER-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603412
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
(2S,4aR,6S)-6-butyl-2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603424
2-ethyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311892
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421
(2S,7R)-7-heptyl-2-hexyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 56608789
(2R,7S)-2-pentyl-7-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthrene-2-carbonitrile
CID 70430028

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (CID 23311870) is 6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is CCCCCC1(C#N)CCC2CC(CCCC)CCC2C1.
What is the InChIKey of 6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The InChIKey is ONYSXRZLOSCNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N/c1-3-5-7-12-20(16-21)13-11-18-14-17(8-6-4-2)9-10-19(18)15-20/h17-19H,3-15H2,1-2H3.
What are the key properties of 6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-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-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 23311870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).