2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane

C11H21ClO — CID 23124334

IUPAC2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane
SMILESCCC(C)(C)C1CC(C)COC1Cl
InChIInChI=1S/C11H21ClO/c1-5-11(3,4)9-6-8(2)7-13-10(9)12/h8-10H,5-7H2,1-4H3
InChIKeyVKOSBUDIFFJAQF-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.66
Rot. Bonds2

About 2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane

2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane (PubChem CID 23124334) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane.

Molecular Properties

Compound Name2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane
PubChem CID23124334
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane
SMILESCCC(C)(C)C1CC(C)COC1Cl
InChIInChI=1S/C11H21ClO/c1-5-11(3,4)9-6-8(2)7-13-10(9)12/h8-10H,5-7H2,1-4H3
InChIKeyVKOSBUDIFFJAQF-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.66
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-(2-methylbutan-2-yl)oxane?
The IUPAC name of 2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane (CID 23124334) is 2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane.
What is the SMILES notation for 2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane?
The canonical SMILES for 2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane is CCC(C)(C)C1CC(C)COC1Cl.
What is the InChIKey of 2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane?
The InChIKey is VKOSBUDIFFJAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO/c1-5-11(3,4)9-6-8(2)7-13-10(9)12/h8-10H,5-7H2,1-4H3.
What are the key properties of 2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane?
2-chloro-5-methyl-3-(2-methylbutan-2-yl)oxane has a molecular weight of 204.74 g/mol, XLogP of 3.66, 2 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-(2-methylbutan-2-yl)oxane is sourced from PubChem (CID 23124334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).