1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane

C13H27ClO — CID 14428031

IUPAC1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane
SMILESCC(C)(C)OCCCCCCCCCCl
InChIInChI=1S/C13H27ClO/c1-13(2,3)15-12-10-8-6-4-5-7-9-11-14/h4-12H2,1-3H3
InChIKeyHOEPMZDTXGRRLE-UHFFFAOYSA-N
MW234.81 g/mol
LogP4.77
Rot. Bonds9

About 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane

1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane (PubChem CID 14428031) has the molecular formula C13H27ClO and a molecular weight of 234.81 g/mol. Its IUPAC name is 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane.

Molecular Properties

Compound Name1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane
PubChem CID14428031
Molecular FormulaC13H27ClO
Molecular Weight234.81 g/mol
Exact Mass234.18
IUPAC Name1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane
SMILESCC(C)(C)OCCCCCCCCCCl
InChIInChI=1S/C13H27ClO/c1-13(2,3)15-12-10-8-6-4-5-7-9-11-14/h4-12H2,1-3H3
InChIKeyHOEPMZDTXGRRLE-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.81
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane?
The IUPAC name of 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane (CID 14428031) is 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane.
What is the SMILES notation for 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane?
The canonical SMILES for 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane is CC(C)(C)OCCCCCCCCCCl.
What is the InChIKey of 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane?
The InChIKey is HOEPMZDTXGRRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO/c1-13(2,3)15-12-10-8-6-4-5-7-9-11-14/h4-12H2,1-3H3.
What are the key properties of 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane?
1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane has a molecular weight of 234.81 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-9-[(2-methylpropan-2-yl)oxy]nonane is sourced from PubChem (CID 14428031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).