1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

C27H49N — CID 18596905

IUPAC1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCCC1(C#N)CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C27H49N/c1-3-5-7-8-9-10-12-20-27(23-28)21-18-26(19-22-27)25-16-14-24(15-17-25)13-11-6-4-2/h24-26H,3-22H2,1-2H3
InChIKeyKHONHHBNSWNDKA-UHFFFAOYSA-N
MW387.70 g/mol
LogP9.21
Rot. Bonds13

About 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 18596905) has the molecular formula C27H49N and a molecular weight of 387.70 g/mol. Its IUPAC name is 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID18596905
Molecular FormulaC27H49N
Molecular Weight387.70 g/mol
Exact Mass387.39
IUPAC Name1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCCCCCC1(C#N)CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C27H49N/c1-3-5-7-8-9-10-12-20-27(23-28)21-18-26(19-22-27)25-16-14-24(15-17-25)13-11-6-4-2/h24-26H,3-22H2,1-2H3
InChIKeyKHONHHBNSWNDKA-UHFFFAOYSA-N
XLogP9.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.70
LogP ≤ 59.21
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

4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
CID 54137832
(2S,4aR,6S)-6-hexyl-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603464
1-heptyl-3-(4-hexylcyclohexyl)cyclohexane-1-carbonitrile
CID 23041602
(2S,4aR,6S)-2-heptyl-6-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603436

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (CID 18596905) is 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is CCCCCCCCCC1(C#N)CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is KHONHHBNSWNDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N/c1-3-5-7-8-9-10-12-20-27(23-28)21-18-26(19-22-27)25-16-14-24(15-17-25)13-11-6-4-2/h24-26H,3-22H2,1-2H3.
What are the key properties of 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 387.70 g/mol, XLogP of 9.21, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).