1-(3-chlorobutoxy)-2,2-dimethylpropane

C9H19ClO — CID 18721648

IUPAC1-(3-chlorobutoxy)-2,2-dimethylpropane
SMILESCC(Cl)CCOCC(C)(C)C
InChIInChI=1S/C9H19ClO/c1-8(10)5-6-11-7-9(2,3)4/h8H,5-7H2,1-4H3
InChIKeyMUCFYCRFDLJZED-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.07
Rot. Bonds4

About 1-(3-chlorobutoxy)-2,2-dimethylpropane

1-(3-chlorobutoxy)-2,2-dimethylpropane (PubChem CID 18721648) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 1-(3-chlorobutoxy)-2,2-dimethylpropane.

Molecular Properties

Compound Name1-(3-chlorobutoxy)-2,2-dimethylpropane
PubChem CID18721648
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name1-(3-chlorobutoxy)-2,2-dimethylpropane
SMILESCC(Cl)CCOCC(C)(C)C
InChIInChI=1S/C9H19ClO/c1-8(10)5-6-11-7-9(2,3)4/h8H,5-7H2,1-4H3
InChIKeyMUCFYCRFDLJZED-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 53.07
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-(3-chlorobutoxy)-2,2-dimethylpropane?
The IUPAC name of 1-(3-chlorobutoxy)-2,2-dimethylpropane (CID 18721648) is 1-(3-chlorobutoxy)-2,2-dimethylpropane.
What is the SMILES notation for 1-(3-chlorobutoxy)-2,2-dimethylpropane?
The canonical SMILES for 1-(3-chlorobutoxy)-2,2-dimethylpropane is CC(Cl)CCOCC(C)(C)C.
What is the InChIKey of 1-(3-chlorobutoxy)-2,2-dimethylpropane?
The InChIKey is MUCFYCRFDLJZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-8(10)5-6-11-7-9(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 1-(3-chlorobutoxy)-2,2-dimethylpropane?
1-(3-chlorobutoxy)-2,2-dimethylpropane has a molecular weight of 178.70 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobutoxy)-2,2-dimethylpropane is sourced from PubChem (CID 18721648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).