(2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile

C16H25N — CID 163109819

IUPAC(2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile
SMILESCC(C)[C@]1(C#N)C=C2[C@@H](C)CCC[C@@]2(C)CC1
InChIInChI=1S/C16H25N/c1-12(2)16(11-17)9-8-15(4)7-5-6-13(3)14(15)10-16/h10,12-13H,5-9H2,1-4H3/t13-,15-,16-/m0/s1
InChIKeyIRQOZLLZRHAPAM-BPUTZDHNSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds1

About (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile

(2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile (PubChem CID 163109819) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile
PubChem CID163109819
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile
SMILESCC(C)[C@]1(C#N)C=C2[C@@H](C)CCC[C@@]2(C)CC1
InChIInChI=1S/C16H25N/c1-12(2)16(11-17)9-8-15(4)7-5-6-13(3)14(15)10-16/h10,12-13H,5-9H2,1-4H3/t13-,15-,16-/m0/s1
InChIKeyIRQOZLLZRHAPAM-BPUTZDHNSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,4S,6R,6aS,9aS,9bR)-1,4-dimethyl-7-methylidene-6-(2-methylprop-1-enyl)-3,3a,4,5,6,6a,8,9,9a,9b-decahydro-2H-phenalene-1-carbonitrile
CID 44566850
Bicyclo[2.2.2]oct-5-ene-2-carbonitrile, 5-methyl-7-(1-methylethyl)-
CID 109301
(5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene-10-carbonitrile
CID 10331475
(1S,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile
CID 137642338
(1R,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile
CID 137652172
Axinynitrile A
CID 25179735
(1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile
CID 44559505
2-Cyclohexene-1-acetonitrile, 2,6,6-trimethyl-
CID 93723
(1S,3aR,4S,5aR,8S,8aS,10aS,10bS,10cR)-1,4,7,8-tetramethyl-3,3a,4,5,5a,8,8a,9,10,10a,10b,10c-dodecahydro-2H-pyrene-1-carbonitrile
CID 44566839
(1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,8,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile
CID 44566840
(1S,3aR,4S,5aS,10aS,10bR,10cS)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,9,10,10a,10b,10c-dodecahydropyrene-1-carbonitrile
CID 44566841
(1S,3aR,4S,6S,6aS,9aS,9bR)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-2,3,3a,4,5,6,6a,9,9a,9b-decahydrophenalene-1-carbonitrile
CID 44566842

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile?
The IUPAC name of (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile (CID 163109819) is (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile?
The canonical SMILES for (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile is CC(C)[C@]1(C#N)C=C2[C@@H](C)CCC[C@@]2(C)CC1.
What is the InChIKey of (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile?
The InChIKey is IRQOZLLZRHAPAM-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H25N/c1-12(2)16(11-17)9-8-15(4)7-5-6-13(3)14(15)10-16/h10,12-13H,5-9H2,1-4H3/t13-,15-,16-/m0/s1.
What are the key properties of (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile?
(2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile has a molecular weight of 231.38 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8S)-4a,8-dimethyl-2-propan-2-yl-3,4,5,6,7,8-hexahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 163109819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).