trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile

C28H49N — CID 18643211

IUPACtrans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCC[C@@]1(C#N)CCCC[C@H]1C1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C28H49N/c1-3-5-6-7-9-20-28(22-29)21-10-8-11-27(28)26-18-16-25(17-19-26)24-14-12-23(4-2)13-15-24/h23-27H,3-21H2,1-2H3/t23?,24?,25?,26?,27-,28-/m0/s1
InChIKeyMHAKNSZAEYIDES-RNWILARYSA-N
MW399.71 g/mol
LogP9.07
Rot. Bonds9

About trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile

trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile (PubChem CID 18643211) has the molecular formula C28H49N and a molecular weight of 399.71 g/mol. Its IUPAC name is trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile
PubChem CID18643211
Molecular FormulaC28H49N
Molecular Weight399.71 g/mol
Exact Mass399.39
IUPAC Nametrans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile
SMILESCCCCCCC[C@@]1(C#N)CCCC[C@H]1C1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C28H49N/c1-3-5-6-7-9-20-28(22-29)21-10-8-11-27(28)26-18-16-25(17-19-26)24-14-12-23(4-2)13-15-24/h23-27H,3-21H2,1-2H3/t23?,24?,25?,26?,27-,28-/m0/s1
InChIKeyMHAKNSZAEYIDES-RNWILARYSA-N
XLogP9.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643274
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
4-ethyl-1-heptylcyclohexane-1-carbonitrile
CID 65395560
(4aS,7R,8aR)-1,7-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carbonitrile
CID 18643127
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethylcyclohexane-1-carbonitrile
CID 18643364
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
CID 23041602
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile (CID 18643211) is trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile is CCCCCCC[C@@]1(C#N)CCCC[C@H]1C1CCC(C2CCC(CC)CC2)CC1.
What is the InChIKey of trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile?
The InChIKey is MHAKNSZAEYIDES-RNWILARYSA-N. The full InChI is InChI=1S/C28H49N/c1-3-5-6-7-9-20-28(22-29)21-10-8-11-27(28)26-18-16-25(17-19-26)24-14-12-23(4-2)13-15-24/h23-27H,3-21H2,1-2H3/t23?,24?,25?,26?,27-,28-/m0/s1.
What are the key properties of trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile?
trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile has a molecular weight of 399.71 g/mol, XLogP of 9.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[4-(4-ethylcyclohexyl)cyclohexyl]-1-heptylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18643211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).