6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile

C19H33N — CID 23311793

IUPAC6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCCCCCCCC1CCC2CC(C)(C#N)CCC2C1
InChIInChI=1S/C19H33N/c1-3-4-5-6-7-8-16-9-10-18-14-19(2,15-20)12-11-17(18)13-16/h16-18H,3-14H2,1-2H3
InChIKeyXICJXXQEGUKWLG-UHFFFAOYSA-N
MW275.48 g/mol
LogP6.09
Rot. Bonds6

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

6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (PubChem CID 23311793) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
PubChem CID23311793
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC Name6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
SMILESCCCCCCCC1CCC2CC(C)(C#N)CCC2C1
InChIInChI=1S/C19H33N/c1-3-4-5-6-7-8-16-9-10-18-14-19(2,15-20)12-11-17(18)13-16/h16-18H,3-14H2,1-2H3
InChIKeyXICJXXQEGUKWLG-UHFFFAOYSA-N
XLogP6.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 56.09
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

1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596899
(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
2-ethyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311892
(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-butyl-2-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603434
6-butyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311870
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
(2S,4aR,6S)-6-butyl-2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603424
(2R,4aR,6R)-2-heptyl-6-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 56638128
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile (CID 23311793) is 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is CCCCCCCC1CCC2CC(C)(C#N)CCC2C1.
What is the InChIKey of 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
The InChIKey is XICJXXQEGUKWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N/c1-3-4-5-6-7-8-16-9-10-18-14-19(2,15-20)12-11-17(18)13-16/h16-18H,3-14H2,1-2H3.
What are the key properties of 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile?
6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile has a molecular weight of 275.48 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 23311793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).