(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane

C38H72O2 — CID 158794691

IUPAC(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane
SMILESCCCCCCC1CCC(CCCCCCCCOC)C(/C=C2\CCCCCCC2COC)C1CCCCCC
InChIInChI=1S/C38H72O2/c1-5-7-9-17-23-33-28-29-34(24-18-13-11-12-16-22-30-39-3)38(37(33)27-21-10-8-6-2)31-35-25-19-14-15-20-26-36(35)32-40-4/h31,33-34,36-38H,5-30,32H2,1-4H3/b35-31+
InChIKeyRZZMJHUMOBCTLK-JSLDZMDGSA-N
MW560.99 g/mol
LogP12.11
Rot. Bonds22

About (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane

(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane (PubChem CID 158794691) has the molecular formula C38H72O2 and a molecular weight of 560.99 g/mol. Its IUPAC name is (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane.

Molecular Properties

Compound Name(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane
PubChem CID158794691
Molecular FormulaC38H72O2
Molecular Weight560.99 g/mol
Exact Mass560.55
IUPAC Name(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane
SMILESCCCCCCC1CCC(CCCCCCCCOC)C(/C=C2\CCCCCCC2COC)C1CCCCCC
InChIInChI=1S/C38H72O2/c1-5-7-9-17-23-33-28-29-34(24-18-13-11-12-16-22-30-39-3)38(37(33)27-21-10-8-6-2)31-35-25-19-14-15-20-26-36(35)32-40-4/h31,33-34,36-38H,5-30,32H2,1-4H3/b35-31+
InChIKeyRZZMJHUMOBCTLK-JSLDZMDGSA-N
XLogP12.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane?
The IUPAC name of (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane (CID 158794691) is (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane.
What is the SMILES notation for (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane?
The canonical SMILES for (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane is CCCCCCC1CCC(CCCCCCCCOC)C(/C=C2\CCCCCCC2COC)C1CCCCCC.
What is the InChIKey of (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane?
The InChIKey is RZZMJHUMOBCTLK-JSLDZMDGSA-N. The full InChI is InChI=1S/C38H72O2/c1-5-7-9-17-23-33-28-29-34(24-18-13-11-12-16-22-30-39-3)38(37(33)27-21-10-8-6-2)31-35-25-19-14-15-20-26-36(35)32-40-4/h31,33-34,36-38H,5-30,32H2,1-4H3/b35-31+.
What are the key properties of (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane?
(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane has a molecular weight of 560.99 g/mol, XLogP of 12.11, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane is sourced from PubChem (CID 158794691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).