(4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C21H33NO2 — CID 57157973

IUPAC(4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCC1CCC2CC(C(=O)OC3CCC(C#N)CC3)CCC2C1
InChIInChI=1S/C21H33NO2/c1-2-3-15-4-7-18-13-19(9-8-17(18)12-15)21(23)24-20-10-5-16(14-22)6-11-20/h15-20H,2-13H2,1H3
InChIKeyASIGGJRCWRCPFX-UHFFFAOYSA-N
MW331.50 g/mol
LogP5.24
Rot. Bonds4

About (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

(4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 57157973) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID57157973
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCC1CCC2CC(C(=O)OC3CCC(C#N)CC3)CCC2C1
InChIInChI=1S/C21H33NO2/c1-2-3-15-4-7-18-13-19(9-8-17(18)12-15)21(23)24-20-10-5-16(14-22)6-11-20/h15-20H,2-13H2,1H3
InChIKeyASIGGJRCWRCPFX-UHFFFAOYSA-N
XLogP5.24
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 57157973) is (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is CCCC1CCC2CC(C(=O)OC3CCC(C#N)CC3)CCC2C1.
What is the InChIKey of (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is ASIGGJRCWRCPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-2-3-15-4-7-18-13-19(9-8-17(18)12-15)21(23)24-20-10-5-16(14-22)6-11-20/h15-20H,2-13H2,1H3.
What are the key properties of (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
(4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 331.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 57157973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).