5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile

C22H34FNO — CID 54033931

IUPAC5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
SMILESCCCCC1CCC(C2CCC(C=CC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C22H34FNO/c1-3-4-6-18-8-10-19(11-9-18)20-12-15-22(25-2,16-13-20)14-5-7-21(23)17-24/h5,7,14,18-20H,3-4,6,8-13,15-16H2,1-2H3
InChIKeyLHOXMCBUDHHBNO-UHFFFAOYSA-N
MW347.52 g/mol
LogP6.49
Rot. Bonds7

About 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile

5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile (PubChem CID 54033931) has the molecular formula C22H34FNO and a molecular weight of 347.52 g/mol. Its IUPAC name is 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
PubChem CID54033931
Molecular FormulaC22H34FNO
Molecular Weight347.52 g/mol
Exact Mass347.26
IUPAC Name5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
SMILESCCCCC1CCC(C2CCC(C=CC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C22H34FNO/c1-3-4-6-18-8-10-19(11-9-18)20-12-15-22(25-2,16-13-20)14-5-7-21(23)17-24/h5,7,14,18-20H,3-4,6,8-13,15-16H2,1-2H3
InChIKeyLHOXMCBUDHHBNO-UHFFFAOYSA-N
XLogP6.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The IUPAC name of 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile (CID 54033931) is 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The canonical SMILES for 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile is CCCCC1CCC(C2CCC(C=CC=C(F)C#N)(OC)CC2)CC1.
What is the InChIKey of 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The InChIKey is LHOXMCBUDHHBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO/c1-3-4-6-18-8-10-19(11-9-18)20-12-15-22(25-2,16-13-20)14-5-7-21(23)17-24/h5,7,14,18-20H,3-4,6,8-13,15-16H2,1-2H3.
What are the key properties of 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile?
5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile has a molecular weight of 347.52 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile is sourced from PubChem (CID 54033931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).