8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane

C31H48F2O2 — CID 70948889

IUPAC8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESCCCCCC1CCC(C2CC=C(C3CCC(C4CCC5(CC4)OCCO5)CC3)C(F)=C2F)CC1
InChIInChI=1S/C31H48F2O2/c1-2-3-4-5-22-6-8-25(9-7-22)27-14-15-28(30(33)29(27)32)26-12-10-23(11-13-26)24-16-18-31(19-17-24)34-20-21-35-31/h15,22-27H,2-14,16-21H2,1H3
InChIKeyDMJVILRYNXUJST-UHFFFAOYSA-N
MW490.72 g/mol
LogP9.21
Rot. Bonds7

About 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane

8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 70948889) has the molecular formula C31H48F2O2 and a molecular weight of 490.72 g/mol. Its IUPAC name is 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane
PubChem CID70948889
Molecular FormulaC31H48F2O2
Molecular Weight490.72 g/mol
Exact Mass490.36
IUPAC Name8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESCCCCCC1CCC(C2CC=C(C3CCC(C4CCC5(CC4)OCCO5)CC3)C(F)=C2F)CC1
InChIInChI=1S/C31H48F2O2/c1-2-3-4-5-22-6-8-25(9-7-22)27-14-15-28(30(33)29(27)32)26-12-10-23(11-13-26)24-16-18-31(19-17-24)34-20-21-35-31/h15,22-27H,2-14,16-21H2,1H3
InChIKeyDMJVILRYNXUJST-UHFFFAOYSA-N
XLogP9.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.72
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane (CID 70948889) is 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane is CCCCCC1CCC(C2CC=C(C3CCC(C4CCC5(CC4)OCCO5)CC3)C(F)=C2F)CC1.
What is the InChIKey of 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is DMJVILRYNXUJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F2O2/c1-2-3-4-5-22-6-8-25(9-7-22)27-14-15-28(30(33)29(27)32)26-12-10-23(11-13-26)24-16-18-31(19-17-24)34-20-21-35-31/h15,22-27H,2-14,16-21H2,1H3.
What are the key properties of 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane?
8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 490.72 g/mol, XLogP of 9.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[5,6-difluoro-4-(4-pentylcyclohexyl)cyclohexa-1,5-dien-1-yl]cyclohexyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 70948889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).