trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile

C25H43N — CID 18643274

IUPACtrans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCC1CCC(C2CCC([C@@H]3CCCC[C@]3(C#N)CCC)CC2)CC1
InChIInChI=1S/C25H43N/c1-3-7-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-8-5-6-18-25(24,19-26)17-4-2/h20-24H,3-18H2,1-2H3/t20?,21?,22?,23?,24-,25-/m0/s1
InChIKeyVRLDYOGKNZFENK-BNNJRXDXSA-N
MW357.63 g/mol
LogP7.90
Rot. Bonds6

About trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile

trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 18643274) has the molecular formula C25H43N and a molecular weight of 357.63 g/mol. Its IUPAC name is trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID18643274
Molecular FormulaC25H43N
Molecular Weight357.63 g/mol
Exact Mass357.34
IUPAC Nametrans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCC1CCC(C2CCC([C@@H]3CCCC[C@]3(C#N)CCC)CC2)CC1
InChIInChI=1S/C25H43N/c1-3-7-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-8-5-6-18-25(24,19-26)17-4-2/h20-24H,3-18H2,1-2H3/t20?,21?,22?,23?,24-,25-/m0/s1
InChIKeyVRLDYOGKNZFENK-BNNJRXDXSA-N
XLogP7.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.63
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile
CID 18643127
trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile
CID 18643211
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225
5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile
CID 18611784
2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile
CID 14204808
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile
CID 70840657
5-[4-(4-propylcyclohexyl)cyclohexyl]pentanenitrile
CID 18611515
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 67922584
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596899

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile (CID 18643274) is trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile is CCCC1CCC(C2CCC([C@@H]3CCCC[C@]3(C#N)CCC)CC2)CC1.
What is the InChIKey of trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is VRLDYOGKNZFENK-BNNJRXDXSA-N. The full InChI is InChI=1S/C25H43N/c1-3-7-20-9-11-21(12-10-20)22-13-15-23(16-14-22)24-8-5-6-18-25(24,19-26)17-4-2/h20-24H,3-18H2,1-2H3/t20?,21?,22?,23?,24-,25-/m0/s1.
What are the key properties of trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 357.63 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18643274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).