1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

C21H37NO — CID 14093568

IUPAC1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(C2CCC(C#N)(CCCO)CC2)CC1
InChIInChI=1S/C21H37NO/c1-2-3-4-6-18-7-9-19(10-8-18)20-11-14-21(17-22,15-12-20)13-5-16-23/h18-20,23H,2-16H2,1H3
InChIKeyQYTXBKXGOKHJCU-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.85
Rot. Bonds8

About 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 14093568) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID14093568
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(C2CCC(C#N)(CCCO)CC2)CC1
InChIInChI=1S/C21H37NO/c1-2-3-4-6-18-7-9-19(10-8-18)20-11-14-21(17-22,15-12-20)13-5-16-23/h18-20,23H,2-16H2,1H3
InChIKeyQYTXBKXGOKHJCU-UHFFFAOYSA-N
XLogP5.85
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
(2S,4aR,6S,8aR)-2-butyl-6-(4-hexylcyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603421
6-(4-hexylcyclohexyl)-2-pentyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311799
4-(4-ethylcyclohexyl)-1-octylcyclohexane-1-carbonitrile
CID 18596908
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-butyl-4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643185
4-(4-heptylcyclohexyl)-1-pent-3-enylcyclohexane-1-carbonitrile
CID 54137832
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
4-(4-methylcyclohexyl)-1-[2-(4-methylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 20693737
(2S,4aR,6S,8aR)-6-(4-butylcyclohexyl)-2-hexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603447

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (CID 14093568) is 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is CCCCCC1CCC(C2CCC(C#N)(CCCO)CC2)CC1.
What is the InChIKey of 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is QYTXBKXGOKHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-2-3-4-6-18-7-9-19(10-8-18)20-11-14-21(17-22,15-12-20)13-5-16-23/h18-20,23H,2-16H2,1H3.
What are the key properties of 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 319.53 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 14093568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).