[5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane

C24H47ClO2 — CID 170712683

IUPAC[5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
SMILESCOCC(CCC(Cl)(CCC(C)C)CCC(C)C)(COC)C1CCCCC1
InChIInChI=1S/C24H47ClO2/c1-20(2)12-14-24(25,15-13-21(3)4)17-16-23(18-26-5,19-27-6)22-10-8-7-9-11-22/h20-22H,7-19H2,1-6H3
InChIKeyWJVSUVBUMWFXJA-UHFFFAOYSA-N
MW403.09 g/mol
LogP7.48
Rot. Bonds14

About [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane

[5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane (PubChem CID 170712683) has the molecular formula C24H47ClO2 and a molecular weight of 403.09 g/mol. Its IUPAC name is [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane.

Molecular Properties

Compound Name[5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
PubChem CID170712683
Molecular FormulaC24H47ClO2
Molecular Weight403.09 g/mol
Exact Mass402.33
IUPAC Name[5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
SMILESCOCC(CCC(Cl)(CCC(C)C)CCC(C)C)(COC)C1CCCCC1
InChIInChI=1S/C24H47ClO2/c1-20(2)12-14-24(25,15-13-21(3)4)17-16-23(18-26-5,19-27-6)22-10-8-7-9-11-22/h20-22H,7-19H2,1-6H3
InChIKeyWJVSUVBUMWFXJA-UHFFFAOYSA-N
XLogP7.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.09
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane?
The IUPAC name of [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane (CID 170712683) is [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane.
What is the SMILES notation for [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane?
The canonical SMILES for [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane is COCC(CCC(Cl)(CCC(C)C)CCC(C)C)(COC)C1CCCCC1.
What is the InChIKey of [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane?
The InChIKey is WJVSUVBUMWFXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47ClO2/c1-20(2)12-14-24(25,15-13-21(3)4)17-16-23(18-26-5,19-27-6)22-10-8-7-9-11-22/h20-22H,7-19H2,1-6H3.
What are the key properties of [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane?
[5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane has a molecular weight of 403.09 g/mol, XLogP of 7.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane is sourced from PubChem (CID 170712683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).