1-chloro-2-methoxy-3-methylbutane

C6H13ClO — CID 55301304

IUPAC1-chloro-2-methoxy-3-methylbutane
SMILESCOC(CCl)C(C)C
InChIInChI=1S/C6H13ClO/c1-5(2)6(4-7)8-3/h5-6H,4H2,1-3H3
InChIKeyRTFWXSJNZCTHLV-UHFFFAOYSA-N
MW136.62 g/mol
LogP1.90
Rot. Bonds3

About 1-chloro-2-methoxy-3-methylbutane

1-chloro-2-methoxy-3-methylbutane (PubChem CID 55301304) has the molecular formula C6H13ClO and a molecular weight of 136.62 g/mol. Its IUPAC name is 1-chloro-2-methoxy-3-methylbutane.

Molecular Properties

Compound Name1-chloro-2-methoxy-3-methylbutane
PubChem CID55301304
Molecular FormulaC6H13ClO
Molecular Weight136.62 g/mol
Exact Mass136.07
IUPAC Name1-chloro-2-methoxy-3-methylbutane
SMILESCOC(CCl)C(C)C
InChIInChI=1S/C6H13ClO/c1-5(2)6(4-7)8-3/h5-6H,4H2,1-3H3
InChIKeyRTFWXSJNZCTHLV-UHFFFAOYSA-N
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.62
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2-methoxy-3-methylbutane?
The IUPAC name of 1-chloro-2-methoxy-3-methylbutane (CID 55301304) is 1-chloro-2-methoxy-3-methylbutane.
What is the SMILES notation for 1-chloro-2-methoxy-3-methylbutane?
The canonical SMILES for 1-chloro-2-methoxy-3-methylbutane is COC(CCl)C(C)C.
What is the InChIKey of 1-chloro-2-methoxy-3-methylbutane?
The InChIKey is RTFWXSJNZCTHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO/c1-5(2)6(4-7)8-3/h5-6H,4H2,1-3H3.
What are the key properties of 1-chloro-2-methoxy-3-methylbutane?
1-chloro-2-methoxy-3-methylbutane has a molecular weight of 136.62 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxy-3-methylbutane is sourced from PubChem (CID 55301304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).