2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C19H29F3O — CID 56611649

IUPAC2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C19H29F3O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23-14-19(20,21)22/h10-12,15-16,18H,2-9,13-14H2,1H3
InChIKeyHLHHWULATYIYCN-UHFFFAOYSA-N
MW330.43 g/mol
LogP6.21
Rot. Bonds7

About 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 56611649) has the molecular formula C19H29F3O and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID56611649
Molecular FormulaC19H29F3O
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Name2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C19H29F3O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23-14-19(20,21)22/h10-12,15-16,18H,2-9,13-14H2,1H3
InChIKeyHLHHWULATYIYCN-UHFFFAOYSA-N
XLogP6.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 56611649) is 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is HLHHWULATYIYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)23-14-19(20,21)22/h10-12,15-16,18H,2-9,13-14H2,1H3.
What are the key properties of 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 330.43 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56611649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).