(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

C21H37N — CID 18603412

IUPAC(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCCCCC[C@H]1CCC2C[C@](C#N)(CCCCC)CC[C@@H]2C1
InChIInChI=1S/C21H37N/c1-3-5-7-9-18-10-11-20-16-21(17-22,13-8-6-4-2)14-12-19(20)15-18/h18-20H,3-16H2,1-2H3/t18-,19+,20?,21-/m0/s1
InChIKeyJIPULWQGFTUEIZ-JKWVGCSGSA-N
MW303.53 g/mol
LogP6.87
Rot. Bonds8

About (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (PubChem CID 18603412) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
PubChem CID18603412
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCCCCC[C@H]1CCC2C[C@](C#N)(CCCCC)CC[C@@H]2C1
InChIInChI=1S/C21H37N/c1-3-5-7-9-18-10-11-20-16-21(17-22,13-8-6-4-2)14-12-19(20)15-18/h18-20H,3-16H2,1-2H3/t18-,19+,20?,21-/m0/s1
InChIKeyJIPULWQGFTUEIZ-JKWVGCSGSA-N
XLogP6.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.87
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

(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
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
(2S,4aR,6S)-6-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
2-ethyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311892
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447
(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
(2S,4aR,6S)-6-butyl-2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603424
(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 (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (CID 18603412) is (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is CCCCC[C@H]1CCC2C[C@](C#N)(CCCCC)CC[C@@H]2C1.
What is the InChIKey of (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The InChIKey is JIPULWQGFTUEIZ-JKWVGCSGSA-N. The full InChI is InChI=1S/C21H37N/c1-3-5-7-9-18-10-11-20-16-21(17-22,13-8-6-4-2)14-12-19(20)15-18/h18-20H,3-16H2,1-2H3/t18-,19+,20?,21-/m0/s1.
What are the key properties of (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
(2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile has a molecular weight of 303.53 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S)-2,6-dipentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 18603412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).