3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene

C87H172O — CID 118625243

IUPAC3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene
SMILESCCCCCCCCCOC1(CCCCCCCCC)C(CCCCCCCCC)=C(CCCCCCCCC)C(CCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCC)C1(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C87H172O/c1-10-19-28-37-46-55-64-73-82-83(74-65-56-47-38-29-20-11-2)85(76-67-58-49-40-31-22-13-4,77-68-59-50-41-32-23-14-5)86(78-69-60-51-42-33-24-15-6,79-70-61-52-43-34-25-16-7)87(80-71-62-53-44-35-26-17-8,88-81-72-63-54-45-36-27-18-9)84(82)75-66-57-48-39-30-21-12-3/h83H,10-81H2,1-9H3
InChIKeyDXOQFYLVBNYPEC-UHFFFAOYSA-N
MW1234.33 g/mol
LogP32.52
Rot. Bonds73

About 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene

3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene (PubChem CID 118625243) has the molecular formula C87H172O and a molecular weight of 1234.33 g/mol. Its IUPAC name is 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene.

Molecular Properties

Compound Name3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene
PubChem CID118625243
Molecular FormulaC87H172O
Molecular Weight1234.33 g/mol
Exact Mass1233.34
IUPAC Name3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene
SMILESCCCCCCCCCOC1(CCCCCCCCC)C(CCCCCCCCC)=C(CCCCCCCCC)C(CCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCC)C1(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C87H172O/c1-10-19-28-37-46-55-64-73-82-83(74-65-56-47-38-29-20-11-2)85(76-67-58-49-40-31-22-13-4,77-68-59-50-41-32-23-14-5)86(78-69-60-51-42-33-24-15-6,79-70-61-52-43-34-25-16-7)87(80-71-62-53-44-35-26-17-8,88-81-72-63-54-45-36-27-18-9)84(82)75-66-57-48-39-30-21-12-3/h83H,10-81H2,1-9H3
InChIKeyDXOQFYLVBNYPEC-UHFFFAOYSA-N
XLogP32.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds73
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001234.33
LogP ≤ 532.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene with MolForge

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Related Compounds

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CID 175425694
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CID 170689663
2-decoxy-2-tridecyl-1,3-dioxan-5-one
CID 68854407
1,2,3,3-tetrakis-decylcyclopentene;1,2,3-tris-decylcyclopentene
CID 173398786
1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde
CID 175545229
3-butoxy-3-propylcyclopropane-1,2-dione
CID 141223246
3,3,4,5-tetrakis-decylfuran-2-one
CID 68538040
sodium 1,2,2,3,3,4,4,5,5,6-decadodecylcyclohexane-1-sulfonate
CID 172561045
3-tert-butyl-3-octoxycyclohexa-1,4-diene
CID 173196640
decane;ruthenium
CID 160818595
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
1,1,2,2,3,3,4-heptafluoro-4-hexoxycyclobutane
CID 56997371

Frequently Asked Questions

What is the IUPAC name of 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene?
The IUPAC name of 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene (CID 118625243) is 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene.
What is the SMILES notation for 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene?
The canonical SMILES for 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene is CCCCCCCCCOC1(CCCCCCCCC)C(CCCCCCCCC)=C(CCCCCCCCC)C(CCCCCCCCC)C(CCCCCCCCC)(CCCCCCCCC)C1(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene?
The InChIKey is DXOQFYLVBNYPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H172O/c1-10-19-28-37-46-55-64-73-82-83(74-65-56-47-38-29-20-11-2)85(76-67-58-49-40-31-22-13-4,77-68-59-50-41-32-23-14-5)86(78-69-60-51-42-33-24-15-6,79-70-61-52-43-34-25-16-7)87(80-71-62-53-44-35-26-17-8,88-81-72-63-54-45-36-27-18-9)84(82)75-66-57-48-39-30-21-12-3/h83H,10-81H2,1-9H3.
What are the key properties of 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene?
3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene has a molecular weight of 1234.33 g/mol, XLogP of 32.52, 73 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene is sourced from PubChem (CID 118625243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).