2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile

C16H25N — CID 85247737

IUPAC2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile
SMILESCC1=CCC2C(C)(C)CCCC2(C)C1CC#N
InChIInChI=1S/C16H25N/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h6,13-14H,5,7-10H2,1-4H3
InChIKeyGDDFEORPKIVZEU-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds1

About 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile

2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile (PubChem CID 85247737) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile
PubChem CID85247737
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile
SMILESCC1=CCC2C(C)(C)CCCC2(C)C1CC#N
InChIInChI=1S/C16H25N/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h6,13-14H,5,7-10H2,1-4H3
InChIKeyGDDFEORPKIVZEU-UHFFFAOYSA-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 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile?
The IUPAC name of 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile (CID 85247737) is 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile.
What is the SMILES notation for 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile?
The canonical SMILES for 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile is CC1=CCC2C(C)(C)CCCC2(C)C1CC#N.
What is the InChIKey of 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile?
The InChIKey is GDDFEORPKIVZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h6,13-14H,5,7-10H2,1-4H3.
What are the key properties of 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile?
2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile 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 2-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)acetonitrile is sourced from PubChem (CID 85247737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).