(4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile

C16H25N — CID 163113239

IUPAC(4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile
SMILESCC(C)C1=C[C@]2(C#N)[C@@H](C)CCC[C@@]2(C)CC1
InChIInChI=1S/C16H25N/c1-12(2)14-7-9-15(4)8-5-6-13(3)16(15,10-14)11-17/h10,12-13H,5-9H2,1-4H3/t13-,15-,16-/m0/s1
InChIKeyRTVUMYURHDMELK-BPUTZDHNSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds1

About (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile

(4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile (PubChem CID 163113239) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile.

Molecular Properties

Compound Name(4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile
PubChem CID163113239
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile
SMILESCC(C)C1=C[C@]2(C#N)[C@@H](C)CCC[C@@]2(C)CC1
InChIInChI=1S/C16H25N/c1-12(2)14-7-9-15(4)8-5-6-13(3)16(15,10-14)11-17/h10,12-13H,5-9H2,1-4H3/t13-,15-,16-/m0/s1
InChIKeyRTVUMYURHDMELK-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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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile?
The IUPAC name of (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile (CID 163113239) is (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile.
What is the SMILES notation for (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile?
The canonical SMILES for (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile is CC(C)C1=C[C@]2(C#N)[C@@H](C)CCC[C@@]2(C)CC1.
What is the InChIKey of (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile?
The InChIKey is RTVUMYURHDMELK-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H25N/c1-12(2)14-7-9-15(4)8-5-6-13(3)16(15,10-14)11-17/h10,12-13H,5-9H2,1-4H3/t13-,15-,16-/m0/s1.
What are the key properties of (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile?
(4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-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 (4S,4aR,8aS)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalene-4a-carbonitrile is sourced from PubChem (CID 163113239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).