1-chloro-2-methoxypentane

C6H13ClO — CID 55303872

IUPAC1-chloro-2-methoxypentane
SMILESCCCC(CCl)OC
InChIInChI=1S/C6H13ClO/c1-3-4-6(5-7)8-2/h6H,3-5H2,1-2H3
InChIKeySMMGJYRVEBZLJF-UHFFFAOYSA-N
MW136.62 g/mol
LogP2.04
Rot. Bonds4

About 1-chloro-2-methoxypentane

1-chloro-2-methoxypentane (PubChem CID 55303872) has the molecular formula C6H13ClO and a molecular weight of 136.62 g/mol. Its IUPAC name is 1-chloro-2-methoxypentane.

Molecular Properties

Compound Name1-chloro-2-methoxypentane
PubChem CID55303872
Molecular FormulaC6H13ClO
Molecular Weight136.62 g/mol
Exact Mass136.07
IUPAC Name1-chloro-2-methoxypentane
SMILESCCCC(CCl)OC
InChIInChI=1S/C6H13ClO/c1-3-4-6(5-7)8-2/h6H,3-5H2,1-2H3
InChIKeySMMGJYRVEBZLJF-UHFFFAOYSA-N
XLogP2.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.62
LogP ≤ 52.04
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-methoxypentane?
The IUPAC name of 1-chloro-2-methoxypentane (CID 55303872) is 1-chloro-2-methoxypentane.
What is the SMILES notation for 1-chloro-2-methoxypentane?
The canonical SMILES for 1-chloro-2-methoxypentane is CCCC(CCl)OC.
What is the InChIKey of 1-chloro-2-methoxypentane?
The InChIKey is SMMGJYRVEBZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO/c1-3-4-6(5-7)8-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-chloro-2-methoxypentane?
1-chloro-2-methoxypentane has a molecular weight of 136.62 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxypentane is sourced from PubChem (CID 55303872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).