1-butoxy-3-chloro-2-methylpropane

C8H17ClO — CID 22002810

IUPAC1-butoxy-3-chloro-2-methylpropane
SMILESCCCCOCC(C)CCl
InChIInChI=1S/C8H17ClO/c1-3-4-5-10-7-8(2)6-9/h8H,3-7H2,1-2H3
InChIKeyNRYOYRWDYDHQED-UHFFFAOYSA-N
MW164.68 g/mol
LogP2.68
Rot. Bonds6

About 1-butoxy-3-chloro-2-methylpropane

1-butoxy-3-chloro-2-methylpropane (PubChem CID 22002810) has the molecular formula C8H17ClO and a molecular weight of 164.68 g/mol. Its IUPAC name is 1-butoxy-3-chloro-2-methylpropane.

Molecular Properties

Compound Name1-butoxy-3-chloro-2-methylpropane
PubChem CID22002810
Molecular FormulaC8H17ClO
Molecular Weight164.68 g/mol
Exact Mass164.10
IUPAC Name1-butoxy-3-chloro-2-methylpropane
SMILESCCCCOCC(C)CCl
InChIInChI=1S/C8H17ClO/c1-3-4-5-10-7-8(2)6-9/h8H,3-7H2,1-2H3
InChIKeyNRYOYRWDYDHQED-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 52.68
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-butoxy-3-chloro-2-methylpropane?
The IUPAC name of 1-butoxy-3-chloro-2-methylpropane (CID 22002810) is 1-butoxy-3-chloro-2-methylpropane.
What is the SMILES notation for 1-butoxy-3-chloro-2-methylpropane?
The canonical SMILES for 1-butoxy-3-chloro-2-methylpropane is CCCCOCC(C)CCl.
What is the InChIKey of 1-butoxy-3-chloro-2-methylpropane?
The InChIKey is NRYOYRWDYDHQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO/c1-3-4-5-10-7-8(2)6-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-butoxy-3-chloro-2-methylpropane?
1-butoxy-3-chloro-2-methylpropane has a molecular weight of 164.68 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-chloro-2-methylpropane is sourced from PubChem (CID 22002810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).