8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane

C31H51FO2 — CID 143901361

IUPAC8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESC/C=C(\C=C(\F)CC1CCC(C2CCC3(CC2)OCCO3)CC1)C1CCC(CCCCC)CC1
InChIInChI=1S/C31H51FO2/c1-3-5-6-7-24-8-12-27(13-9-24)26(4-2)23-30(32)22-25-10-14-28(15-11-25)29-16-18-31(19-17-29)33-20-21-34-31/h4,23-25,27-29H,3,5-22H2,1-2H3/b26-4+,30-23+
InChIKeyKJYBCACFQARPTG-VJCNDFSPSA-N
MW474.75 g/mol
LogP9.30
Rot. Bonds9

About 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane

8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 143901361) has the molecular formula C31H51FO2 and a molecular weight of 474.75 g/mol. Its IUPAC name is 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane
PubChem CID143901361
Molecular FormulaC31H51FO2
Molecular Weight474.75 g/mol
Exact Mass474.39
IUPAC Name8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESC/C=C(\C=C(\F)CC1CCC(C2CCC3(CC2)OCCO3)CC1)C1CCC(CCCCC)CC1
InChIInChI=1S/C31H51FO2/c1-3-5-6-7-24-8-12-27(13-9-24)26(4-2)23-30(32)22-25-10-14-28(15-11-25)29-16-18-31(19-17-29)33-20-21-34-31/h4,23-25,27-29H,3,5-22H2,1-2H3/b26-4+,30-23+
InChIKeyKJYBCACFQARPTG-VJCNDFSPSA-N
XLogP9.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.75
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane (CID 143901361) is 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane is C/C=C(\C=C(\F)CC1CCC(C2CCC3(CC2)OCCO3)CC1)C1CCC(CCCCC)CC1.
What is the InChIKey of 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is KJYBCACFQARPTG-VJCNDFSPSA-N. The full InChI is InChI=1S/C31H51FO2/c1-3-5-6-7-24-8-12-27(13-9-24)26(4-2)23-30(32)22-25-10-14-28(15-11-25)29-16-18-31(19-17-29)33-20-21-34-31/h4,23-25,27-29H,3,5-22H2,1-2H3/b26-4+,30-23+.
What are the key properties of 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane?
8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 474.75 g/mol, XLogP of 9.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2E,4Z)-2-fluoro-4-(4-pentylcyclohexyl)hexa-2,4-dienyl]cyclohexyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 143901361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).