2-chloro-5-methyl-3-propan-2-yloxane

C9H17ClO — CID 23124326

IUPAC2-chloro-5-methyl-3-propan-2-yloxane
SMILESCC1COC(Cl)C(C(C)C)C1
InChIInChI=1S/C9H17ClO/c1-6(2)8-4-7(3)5-11-9(8)10/h6-9H,4-5H2,1-3H3
InChIKeyHPPTVJQOJKJYIW-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.88
Rot. Bonds1

About 2-chloro-5-methyl-3-propan-2-yloxane

2-chloro-5-methyl-3-propan-2-yloxane (PubChem CID 23124326) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-chloro-5-methyl-3-propan-2-yloxane.

Molecular Properties

Compound Name2-chloro-5-methyl-3-propan-2-yloxane
PubChem CID23124326
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name2-chloro-5-methyl-3-propan-2-yloxane
SMILESCC1COC(Cl)C(C(C)C)C1
InChIInChI=1S/C9H17ClO/c1-6(2)8-4-7(3)5-11-9(8)10/h6-9H,4-5H2,1-3H3
InChIKeyHPPTVJQOJKJYIW-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.88
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 2-chloro-5-methyl-3-propan-2-yloxane?
The IUPAC name of 2-chloro-5-methyl-3-propan-2-yloxane (CID 23124326) is 2-chloro-5-methyl-3-propan-2-yloxane.
What is the SMILES notation for 2-chloro-5-methyl-3-propan-2-yloxane?
The canonical SMILES for 2-chloro-5-methyl-3-propan-2-yloxane is CC1COC(Cl)C(C(C)C)C1.
What is the InChIKey of 2-chloro-5-methyl-3-propan-2-yloxane?
The InChIKey is HPPTVJQOJKJYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-6(2)8-4-7(3)5-11-9(8)10/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-chloro-5-methyl-3-propan-2-yloxane?
2-chloro-5-methyl-3-propan-2-yloxane has a molecular weight of 176.69 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-3-propan-2-yloxane is sourced from PubChem (CID 23124326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).