1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane

C16H33ClO2 — CID 19985359

IUPAC1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane
SMILESCOCC(CC(C)C)(CC(C)C)C(CCCCl)OC
InChIInChI=1S/C16H33ClO2/c1-13(2)10-16(12-18-5,11-14(3)4)15(19-6)8-7-9-17/h13-15H,7-12H2,1-6H3
InChIKeyKIBDBDKURBNKCZ-UHFFFAOYSA-N
MW292.89 g/mol
LogP4.75
Rot. Bonds11

About 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane

1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane (PubChem CID 19985359) has the molecular formula C16H33ClO2 and a molecular weight of 292.89 g/mol. Its IUPAC name is 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane.

Molecular Properties

Compound Name1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane
PubChem CID19985359
Molecular FormulaC16H33ClO2
Molecular Weight292.89 g/mol
Exact Mass292.22
IUPAC Name1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane
SMILESCOCC(CC(C)C)(CC(C)C)C(CCCCl)OC
InChIInChI=1S/C16H33ClO2/c1-13(2)10-16(12-18-5,11-14(3)4)15(19-6)8-7-9-17/h13-15H,7-12H2,1-6H3
InChIKeyKIBDBDKURBNKCZ-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.89
LogP ≤ 54.75
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 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane?
The IUPAC name of 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane (CID 19985359) is 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane.
What is the SMILES notation for 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane?
The canonical SMILES for 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane is COCC(CC(C)C)(CC(C)C)C(CCCCl)OC.
What is the InChIKey of 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane?
The InChIKey is KIBDBDKURBNKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33ClO2/c1-13(2)10-16(12-18-5,11-14(3)4)15(19-6)8-7-9-17/h13-15H,7-12H2,1-6H3.
What are the key properties of 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane?
1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane has a molecular weight of 292.89 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-5-(methoxymethyl)-7-methyl-5-(2-methylpropyl)octane is sourced from PubChem (CID 19985359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).