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

C20H29F5O — CID 56622466

IUPAC5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C20H29F5O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)26-20(24,25)19(22,23)14-21/h10-12,15-16,18H,2-9,13-14H2,1H3
InChIKeyHJJJPRCIPDXGER-UHFFFAOYSA-N
MW380.44 g/mol
LogP6.84
Rot. Bonds9

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

5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 56622466) has the molecular formula C20H29F5O and a molecular weight of 380.44 g/mol. Its IUPAC name is 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
PubChem CID56622466
Molecular FormulaC20H29F5O
Molecular Weight380.44 g/mol
Exact Mass380.21
IUPAC Name5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C20H29F5O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)26-20(24,25)19(22,23)14-21/h10-12,15-16,18H,2-9,13-14H2,1H3
InChIKeyHJJJPRCIPDXGER-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene (CID 56622466) is 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene is CCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is HJJJPRCIPDXGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F5O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)26-20(24,25)19(22,23)14-21/h10-12,15-16,18H,2-9,13-14H2,1H3.
What are the key properties of 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 380.44 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 56622466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).