3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile

C27H39NO — CID 57211449

IUPAC3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
SMILESCCCCCc1ccc(C2CCC(C(O)C3CCC(C=CC#N)CC3)CC2)cc1
InChIInChI=1S/C27H39NO/c1-2-3-4-6-21-8-12-23(13-9-21)24-16-18-26(19-17-24)27(29)25-14-10-22(11-15-25)7-5-20-28/h5,7-9,12-13,22,24-27,29H,2-4,6,10-11,14-19H2,1H3
InChIKeyVEJYCOYIHLNCOH-UHFFFAOYSA-N
MW393.62 g/mol
LogP6.94
Rot. Bonds8

About 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile

3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile (PubChem CID 57211449) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
PubChem CID57211449
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile
SMILESCCCCCc1ccc(C2CCC(C(O)C3CCC(C=CC#N)CC3)CC2)cc1
InChIInChI=1S/C27H39NO/c1-2-3-4-6-21-8-12-23(13-9-21)24-16-18-26(19-17-24)27(29)25-14-10-22(11-15-25)7-5-20-28/h5,7-9,12-13,22,24-27,29H,2-4,6,10-11,14-19H2,1H3
InChIKeyVEJYCOYIHLNCOH-UHFFFAOYSA-N
XLogP6.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612778
3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589527
(E)-3-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]prop-2-enenitrile
CID 19612816
5-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]pent-2-enenitrile
CID 57290169
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-pentylbenzene
CID 19798701
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068

Frequently Asked Questions

What is the IUPAC name of 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile (CID 57211449) is 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile is CCCCCc1ccc(C2CCC(C(O)C3CCC(C=CC#N)CC3)CC2)cc1.
What is the InChIKey of 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile?
The InChIKey is VEJYCOYIHLNCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO/c1-2-3-4-6-21-8-12-23(13-9-21)24-16-18-26(19-17-24)27(29)25-14-10-22(11-15-25)7-5-20-28/h5,7-9,12-13,22,24-27,29H,2-4,6,10-11,14-19H2,1H3.
What are the key properties of 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile?
3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile has a molecular weight of 393.62 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[hydroxy-[4-(4-pentylphenyl)cyclohexyl]methyl]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 57211449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).